CID 146683746

Aeruginosin nal3

Structural Information

Molecular Formula
C32H50N6O6
SMILES
CCCCCCCC(=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/C32H50N6O6/c1-2-3-4-5-6-9-29(42)37-26(17-21-10-13-24(40)14-11-21)31(44)38-27-19-25(41)15-12-22(27)18-28(38)30(43)36-23(20-39)8-7-16-35-32(33)34/h10-11,13-14,20,22-23,25-28,40-41H,2-9,12,15-19H2,1H3,(H,36,43)(H,37,42)(H4,33,34,35)/t22-,23?,25?,26-,27-,28-/m0/s1
InChIKey
VXNDIAFIQMKCRY-NOSOXJMZSA-N
Compound name
(2S,3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]-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

614.3792 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.38648 245.0
[M+Na]+ 637.36842 238.0
[M-H]- 613.37192 245.5
[M+NH4]+ 632.41302 244.6
[M+K]+ 653.34236 236.8
[M+H-H2O]+ 597.37646 235.1
[M+HCOO]- 659.37740 255.1
[M+CH3COO]- 673.39305 277.5
[M+Na-2H]- 635.35387 234.9
[M]+ 614.37865 240.2
[M]- 614.37975 240.2
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.