CID 9919672

Ilamycin a

Structural Information

Molecular Formula
C54H75N9O12
SMILES
C/C=C/C[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H]2C[C@@H](C(N(C2=O)[C@H](C(=O)N1)CC(C)C)O)C)C)C)CC3=CC(=C(C=C3)O)[N+](=O)[O-])CC(C)C)C)CC4=CN(C5=CC=CC=C54)C(C)(C)C6CO6
InChI
InChI=1S/C54H75N9O12/c1-12-13-17-36-46(65)58-38(26-34-27-61(54(8,9)45-28-75-45)39-18-15-14-16-35(34)39)52(71)59(10)41(21-29(2)3)48(67)57-37(24-33-19-20-44(64)40(25-33)63(73)74)47(66)55-32(7)51(70)60(11)43-23-31(6)50(69)62(53(43)72)42(22-30(4)5)49(68)56-36/h12-16,18-20,25,27,29-32,36-38,41-43,45,50,64,69H,17,21-24,26,28H2,1-11H3,(H,55,66)(H,56,68)(H,57,67)(H,58,65)/b13-12+/t31-,32-,36-,37-,38-,41-,42-,43-,45?,50?/m0/s1
InChIKey
JSZUQPCUWLSQDN-JJRQYJSGSA-N
Compound name
(2S,5S,8S,11S,14S,17S,20S,22S)-5-[(E)-but-2-enyl]-23-hydroxy-14-[(4-hydroxy-3-nitrophenyl)methyl]-10,17,19,22-tetramethyl-2,11-bis(2-methylpropyl)-8-[[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]methyl]-1,4,7,10,13,16,19-heptazabicyclo[18.3.1]tetracosane-3,6,9,12,15,18,24-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

1041.5535 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.5608 286.2
[M+Na]+ 1064.5427 294.4
[M-H]- 1040.5462 279.3
[M+NH4]+ 1059.5873 286.5
[M+K]+ 1080.5167 270.3
[M+H-H2O]+ 1024.5508 261.0
[M+HCOO]- 1086.5517 287.2
[M+CH3COO]- 1100.5674 289.6
[M+Na-2H]- 1062.5282 297.5
[M]+ 1041.5530 310.4
[M]- 1041.5540 310.4
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

patents stripe