CID 146684796

Aeruginosin 878b

Structural Information

Molecular Formula
C42H66N6O14
SMILES
CCCCCCC(=O)OC1CC2CC(N(C2CC1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=C(C=C4)O)O)C(=O)NCCCCN=C(N)N
InChI
InChI=1S/C42H66N6O14/c1-4-5-6-7-10-32(51)60-30-20-24-19-28(37(55)45-15-8-9-16-46-42(43)44)48(27(24)21-31(30)61-41-35(54)33(52)34(53)36(62-41)40(58)59)39(57)26(17-22(2)3)47-38(56)29(50)18-23-11-13-25(49)14-12-23/h11-14,22,24,26-31,33-36,41,49-50,52-54H,4-10,15-21H2,1-3H3,(H,45,55)(H,47,56)(H,58,59)(H4,43,44,46)
InChIKey
IRHFUEWZMRVLLZ-UHFFFAOYSA-N
Compound name
6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

878.4637 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.47098 291.0
[M+Na]+ 901.45292 288.2
[M-H]- 877.45642 291.0
[M+NH4]+ 896.49752 291.5
[M+K]+ 917.42686 289.1
[M+H-H2O]+ 861.46096 272.2
[M+HCOO]- 923.46190 291.7
[M+CH3COO]- 937.47755 294.2
[M+Na-2H]- 899.43837 320.9
[M]+ 878.46315 312.0
[M]- 878.46425 312.0
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.