CID 6481098

[(2s,4s,5r,6s)-4-amino-5-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-[(2s,3r,4s,5s,6r)-3-[(2s,4s,5r,6s)-4-amino-5-hydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-(2-amino-2-oxo-ethyl)-chloro-n-heptyl-tetrahydroxy-[[(2r)-4-methyl-2-(methylamino)pentanoyl]amino]-pentaoxo-[?]carboxamide

Structural Information

Molecular Formula
C80H104ClN11O25
SMILES
CCCCCCCNC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O)C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC=C(C=C5)OC6=C(C7=CC(=C6)[C@H](C(=O)N4)NC(=O)[C@@H](NC(=O)[C@@H](C(C8=CC(=C(O7)C=C8)Cl)O)NC(=O)[C@@H](CC(C)C)NC)CC(=O)N)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2C[C@]([C@H]([C@@H](O2)C)O)(C)N)O[C@H]2C[C@]([C@H]([C@@H](O2)C)O)(C)N)C(=O)N1)O
InChI
InChI=1S/C80H104ClN11O25/c1-9-10-11-12-13-22-86-73(105)60-44-28-41(94)29-49(96)57(44)43-24-38(16-20-48(43)95)58-74(106)92-62(77(109)90-60)66(115-55-31-79(6,83)69(101)35(4)110-55)37-14-18-42(19-15-37)112-51-26-40-27-52(67(51)117-78-68(65(100)64(99)53(33-93)114-78)116-56-32-80(7,84)70(102)36(5)111-56)113-50-21-17-39(25-45(50)81)63(98)61(91-71(103)46(85-8)23-34(2)3)76(108)87-47(30-54(82)97)72(104)88-59(40)75(107)89-58/h14-21,24-29,34-36,46-47,53,55-56,58-66,68-70,78,85,93-96,98-102H,9-13,22-23,30-33,83-84H2,1-8H3,(H2,82,97)(H,86,105)(H,87,108)(H,88,104)(H,89,107)(H,90,109)(H,91,103)(H,92,106)/t35-,36-,46+,47-,53+,55-,56-,58+,59+,60-,61+,62-,63?,64+,65-,66+,68+,69-,70-,78-,79-,80-/m0/s1
InChIKey
DGADQTNDMSYZIM-DNYGTOSOSA-N
Compound name
(1S,2R,19R,22S,25R,28R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-15-chloro-N-heptyl-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1653.6893 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1654.6966 313.6
[M+Na]+ 1676.6785 325.2
[M-H]- 1652.6820 312.5
[M+NH4]+ 1671.7231 316.2
[M+K]+ 1692.6525 307.9
[M+H-H2O]+ 1636.6866 305.0
[M+HCOO]- 1698.6875 316.0
[M+CH3COO]- 1712.7032 316.6
[M+Na-2H]- 1674.6640 327.5
[M]+ 1653.6888 323.7
[M]- 1653.6898 323.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.