CID 146683748

Aeruginosin nal2

Structural Information

Molecular Formula
C30H46N6O6
SMILES
CCCCCC(=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/C30H46N6O6/c1-2-3-4-7-27(40)35-24(15-19-8-11-22(38)12-9-19)29(42)36-25-17-23(39)13-10-20(25)16-26(36)28(41)34-21(18-37)6-5-14-33-30(31)32/h8-9,11-12,18,20-21,23-26,38-39H,2-7,10,13-17H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26-/m0/s1
InChIKey
NYGVGDLVEMUBNK-ZHYXHTNASA-N
Compound name
(2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-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

586.3479 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.35518 237.3
[M+Na]+ 609.33712 231.2
[M-H]- 585.34062 238.2
[M+NH4]+ 604.38172 238.1
[M+K]+ 625.31106 230.2
[M+H-H2O]+ 569.34516 227.7
[M+HCOO]- 631.34610 248.1
[M+CH3COO]- 645.36175 271.9
[M+Na-2H]- 607.32257 227.9
[M]+ 586.34735 231.8
[M]- 586.34845 231.8
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.