CID 16133993

562105-43-5

Structural Information

Molecular Formula
C78H87Cl2N9O17
SMILES
CCCCCCCCCCCCCCCCCCNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC(=C(C=C4)OC5=CC6=CC(=C5O)OC7=C(C=C(C[C@@H]8C(=O)N[C@@H](C9=CC(=CC(=C9)OC4=C(C=CC(=C4)[C@H](C(=O)N8)N)O)O)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C7)Cl)Cl)O)C(=O)NC)O
InChI
InChI=1S/C78H87Cl2N9O17/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-83-39-50-56(93)38-49-62(70(50)95)48-32-42(21-23-54(48)91)64-75(100)89-68(78(103)88-67(49)74(99)82-2)69(94)43-22-26-58(52(80)33-43)106-61-36-45-35-60(71(61)96)105-57-25-19-40(28-51(57)79)29-53-72(97)85-65(76(101)87-66(45)77(102)86-64)44-30-46(90)37-47(31-44)104-59-34-41(20-24-55(59)92)63(81)73(98)84-53/h19-26,28,30-38,53,63-69,83,90-96H,3-18,27,29,39,81H2,1-2H3,(H,82,99)(H,84,98)(H,85,97)(H,86,102)(H,87,101)(H,88,103)(H,89,100)/t53-,63-,64-,65+,66-,67+,68+,69-/m1/s1
InChIKey
MLVMRJACQNGIAW-AWFUMUQRSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-N-methyl-48-[(octadecylamino)methyl]-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1491.5597 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1492.5670 304.9
[M+Na]+ 1514.5489 319.1
[M-H]- 1490.5524 303.6
[M+NH4]+ 1509.5935 308.3
[M+K]+ 1530.5229 300.0
[M+H-H2O]+ 1474.5570 296.2
[M+HCOO]- 1536.5579 308.5
[M+CH3COO]- 1550.5736 309.3
[M+Na-2H]- 1512.5344 310.5
[M]+ 1491.5592 318.9
[M]- 1491.5602 318.9
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.