CID 11762312

Aeruginosin ei461

Structural Information

Molecular Formula
C24H35N3O6
SMILES
CC(C)C[C@H](C(=O)N1[C@@H]2C[C@@H](CC[C@@H]2C[C@@H]1C(=O)N)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)O
InChI
InChI=1S/C24H35N3O6/c1-13(2)9-18(26-23(32)21(30)10-14-3-6-16(28)7-4-14)24(33)27-19-12-17(29)8-5-15(19)11-20(27)22(25)31/h3-4,6-7,13,15,17-21,28-30H,5,8-12H2,1-2H3,(H2,25,31)(H,26,32)/t15-,17-,18-,19-,20-,21+/m1/s1
InChIKey
FEBDAAYWFMTVBF-KAUTUKSKSA-N
Compound name
(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

461.2526 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.25988 209.4
[M+Na]+ 484.24182 207.4
[M-H]- 460.24532 209.4
[M+NH4]+ 479.28642 215.4
[M+K]+ 500.21576 205.7
[M+H-H2O]+ 444.24986 202.2
[M+HCOO]- 506.25080 216.4
[M+CH3COO]- 520.26645 237.1
[M+Na-2H]- 482.22727 199.8
[M]+ 461.25205 203.0
[M]- 461.25315 203.0
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.