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

108
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

patents stripe