CID 146683740

Aeruginosin nol2

Structural Information

Molecular Formula
C28H44N6O6
SMILES
CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2[C@@H](C[C@H]3[C@@H]2CC(CC3)O)C(=O)NC(CCCN=C(N)N)CO
InChI
InChI=1S/C28H44N6O6/c1-2-4-25(38)33-22(13-17-6-9-20(36)10-7-17)27(40)34-23-15-21(37)11-8-18(23)14-24(34)26(39)32-19(16-35)5-3-12-31-28(29)30/h6-7,9-10,18-19,21-24,35-37H,2-5,8,11-16H2,1H3,(H,32,39)(H,33,38)(H4,29,30,31)/t18-,19?,21?,22-,23-,24-/m0/s1
InChIKey
ANEUECWYDFNRPB-FYNJCVRDSA-N
Compound name
(2S,3aS,7aS)-1-[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]-N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.3322 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.33948 229.2
[M+Na]+ 583.32142 223.5
[M-H]- 559.32492 229.3
[M+NH4]+ 578.36602 230.6
[M+K]+ 599.29536 222.9
[M+H-H2O]+ 543.32946 220.2
[M+HCOO]- 605.33040 239.2
[M+CH3COO]- 619.34605 265.2
[M+Na-2H]- 581.30687 220.5
[M]+ 560.33165 222.2
[M]- 560.33275 222.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.