CID 5311102

Herbimycin a

Structural Information

Molecular Formula
C30H42N2O9
SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)OC)OC(=O)N)\C)C)OC)OC
InChI
InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1
InChIKey
MCAHMSDENAOJFZ-BVXDHVRPSA-N
Compound name
[(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-8,13,14,17-tetramethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

933
References

17468
Patents

574.289 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.29628 236.2
[M+Na]+ 597.27822 241.4
[M-H]- 573.28172 236.7
[M+NH4]+ 592.32282 236.9
[M+K]+ 613.25216 240.8
[M+H-H2O]+ 557.28626 232.4
[M+HCOO]- 619.28720 245.5
[M+CH3COO]- 633.30285 255.4
[M+Na-2H]- 595.26367 227.5
[M]+ 574.28845 238.5
[M]- 574.28955 238.5
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.