CID 146683749

Aeruginosin nal1

Structural Information

Molecular Formula
C28H42N6O6
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)C=O
InChI
InChI=1S/C28H42N6O6/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/h6-7,9-10,16,18-19,21-24,36-37H,2-5,8,11-15H2,1H3,(H,32,39)(H,33,38)(H4,29,30,31)/t18-,19?,21?,22-,23-,24-/m0/s1
InChIKey
XKKMWSYEKWIZSV-FYNJCVRDSA-N
Compound name
(2S,3aS,7aS)-1-[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]-N-[5-(diaminomethylideneamino)-1-oxopentan-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

558.3166 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.32388 229.4
[M+Na]+ 581.30582 224.3
[M-H]- 557.30932 230.8
[M+NH4]+ 576.35042 231.4
[M+K]+ 597.27976 223.6
[M+H-H2O]+ 541.31386 220.2
[M+HCOO]- 603.31480 240.9
[M+CH3COO]- 617.33045 266.4
[M+Na-2H]- 579.29127 220.9
[M]+ 558.31605 223.4
[M]- 558.31715 223.4
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.