CID 146684800

Aeruginosin 836

Structural Information

Molecular Formula
C39H60N6O14
SMILES
CCCC(=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/C39H60N6O14/c1-4-7-29(48)57-27-17-21-16-25(34(52)42-12-5-6-13-43-39(40)41)45(24(21)18-28(27)58-38-32(51)30(49)31(50)33(59-38)37(55)56)36(54)23(14-19(2)3)44-35(53)26(47)15-20-8-10-22(46)11-9-20/h8-11,19,21,23-28,30-33,38,46-47,49-51H,4-7,12-18H2,1-3H3,(H,42,52)(H,44,53)(H,55,56)(H4,40,41,43)
InChIKey
CGBKZECZSYDECP-UHFFFAOYSA-N
Compound name
6-[[5-butanoyloxy-2-[4-(diaminomethylideneamino)butylcarbamoyl]-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

836.41675 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.42403 282.6
[M+Na]+ 859.40597 279.8
[M-H]- 835.40947 282.6
[M+NH4]+ 854.45057 283.2
[M+K]+ 875.37991 281.1
[M+H-H2O]+ 819.41401 264.1
[M+HCOO]- 881.41495 283.6
[M+CH3COO]- 895.43060 286.2
[M+Na-2H]- 857.39142 312.3
[M]+ 836.41620 303.7
[M]- 836.41730 303.7
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.