CID 16133978

562105-14-0

Structural Information

Molecular Formula
C86H100ClN11O25
SMILES
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC=C(O4)C=C1)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)NC7=O)C(=O)NCC1=CC=C(C=C1)C1=CC=CC=C1)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O
InChI
InChI=1S/C86H100ClN11O25/c1-37(2)25-52(91-7)77(109)97-67-69(104)45-20-24-56(51(87)27-45)119-58-29-46-28-57(73(58)123-84-74(71(106)70(105)59(36-99)120-84)122-62-34-86(6,90)76(108)39(4)117-62)118-48-21-17-43(18-22-48)72(121-61-33-85(5,89)75(107)38(3)116-61)68-83(115)96-66(79(111)92-35-40-13-15-42(16-14-40)41-11-9-8-10-12-41)50-30-47(100)31-55(102)63(50)49-26-44(19-23-54(49)101)64(80(112)98-68)95-81(113)65(46)94-78(110)53(32-60(88)103)93-82(67)114/h8-24,26-31,37-39,52-53,59,61-62,64-72,74-76,84,91,99-102,104-108H,25,32-36,89-90H2,1-7H3,(H2,88,103)(H,92,111)(H,93,114)(H,94,110)(H,95,113)(H,96,115)(H,97,109)(H,98,112)/t38-,39-,52+,53-,59+,61-,62-,64+,65+,66-,67+,68-,69?,70+,71-,72+,74+,75-,76+,84-,85-,86-/m0/s1
InChIKey
FTKLBNQSIWHLQN-NFIDBZSRSA-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-[(2S,4S,5S,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-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[(4-phenylphenyl)methyl]-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

1
References

0
Patents

1721.6581 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1722.6654 308.3
[M+Na]+ 1744.6473 321.0
[M-H]- 1720.6508 308.6
[M+NH4]+ 1739.6919 311.8
[M+K]+ 1760.6213 304.0
[M+H-H2O]+ 1704.6554 299.7
[M+HCOO]- 1766.6563 311.7
[M+CH3COO]- 1780.6720 312.3
[M+Na-2H]- 1742.6328 323.1
[M]+ 1721.6576 321.8
[M]- 1721.6586 321.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.