CID 146684795

Aeruginosin 878a

Structural Information

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

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.47098 293.3
[M+Na]+ 901.45292 290.5
[M-H]- 877.45642 294.3
[M+NH4]+ 896.49752 294.1
[M+K]+ 917.42686 290.5
[M+H-H2O]+ 861.46096 274.4
[M+HCOO]- 923.46190 294.3
[M+CH3COO]- 937.47755 296.7
[M+Na-2H]- 899.43837 323.9
[M]+ 878.46315 316.6
[M]- 878.46425 316.6
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.