CID 118964457

Adbica n-pentanoic acid metabolite

Structural Information

Molecular Formula
C20H27N3O4
SMILES
CC(C)(C)C(C(=O)N)NC(=O)C1=CN(C2=CC=CC=C21)CCCCC(=O)O
InChI
InChI=1S/C20H27N3O4/c1-20(2,3)17(18(21)26)22-19(27)14-12-23(11-7-6-10-16(24)25)15-9-5-4-8-13(14)15/h4-5,8-9,12,17H,6-7,10-11H2,1-3H3,(H2,21,26)(H,22,27)(H,24,25)
InChIKey
YFFKBKQHLMKTJY-UHFFFAOYSA-N
Compound name
5-[3-[(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamoyl]indol-1-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

373.20016 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.207436 191.7
[M+Na]+ 396.189378 195.7
[M-H]- 372.192884 192.9
[M+NH4]+ 391.233983 203.6
[M+K]+ 412.163318 192.9
[M+H-H2O]+ 356.197420 184.4
[M+HCOO]- 418.198361 208.9
[M+CH3COO]- 432.214011 222.0
[M+Na-2H]- 394.174826 190.6
[M]+ 373.19961142 193.8
[M]- 373.20070858 193.8
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

patents stripe