CID 146683747

Aeruginosin nol3

Structural Information

Molecular Formula
C30H48N6O6
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)CO
InChI
InChI=1S/C30H48N6O6/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/h8-9,11-12,20-21,23-26,37-39H,2-7,10,13-18H2,1H3,(H,34,41)(H,35,40)(H4,31,32,33)/t20-,21?,23?,24-,25-,26-/m0/s1
InChIKey
KVEGLZCDCVSBQX-ZHYXHTNASA-N
Compound name
(2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-hydroxypentan-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

588.3635 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.37078 237.0
[M+Na]+ 611.35272 230.3
[M-H]- 587.35622 236.6
[M+NH4]+ 606.39732 237.2
[M+K]+ 627.32666 229.4
[M+H-H2O]+ 571.36076 227.6
[M+HCOO]- 633.36170 246.2
[M+CH3COO]- 647.37735 270.7
[M+Na-2H]- 609.33817 227.4
[M]+ 588.36295 230.6
[M]- 588.36405 230.6
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.