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

172
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

patents stripe