CID 137699953

Cumyl-pica n-pentanoic acid metabolite

Structural Information

Molecular Formula
C23H26N2O3
SMILES
CC(C)(C1=CC=CC=C1)NC(=O)C2=CN(C3=CC=CC=C32)CCCCC(=O)O
InChI
InChI=1S/C23H26N2O3/c1-23(2,17-10-4-3-5-11-17)24-22(28)19-16-25(15-9-8-14-21(26)27)20-13-7-6-12-18(19)20/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,24,28)(H,26,27)
InChIKey
PAIZLLVUTPSHRQ-UHFFFAOYSA-N
Compound name
5-[3-(2-phenylpropan-2-ylcarbamoyl)indol-1-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.19434 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.201616 193.7
[M+Na]+ 401.183558 198.9
[M-H]- 377.187064 198.5
[M+NH4]+ 396.228163 205.7
[M+K]+ 417.157498 193.7
[M+H-H2O]+ 361.191600 185.1
[M+HCOO]- 423.192541 212.4
[M+CH3COO]- 437.208191 219.5
[M+Na-2H]- 399.169006 195.8
[M]+ 378.19379142 196.5
[M]- 378.19488858 196.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.