CID 95549463

Rcs-4 n-(5-carboxypentyl) metabolite

Structural Information

Molecular Formula
C21H21NO4
SMILES
COC1=CC=C(C=C1)C(=O)C2=CN(C3=CC=CC=C32)CCCCC(=O)O
InChI
InChI=1S/C21H21NO4/c1-26-16-11-9-15(10-12-16)21(25)18-14-22(13-5-4-8-20(23)24)19-7-3-2-6-17(18)19/h2-3,6-7,9-12,14H,4-5,8,13H2,1H3,(H,23,24)
InChIKey
CJXFWFGLGOBGBR-UHFFFAOYSA-N
Compound name
5-[3-(4-methoxybenzoyl)indol-1-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

351.14706 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.154336 183.7
[M+Na]+ 374.136278 191.1
[M-H]- 350.139784 189.0
[M+NH4]+ 369.180883 197.2
[M+K]+ 390.110218 186.4
[M+H-H2O]+ 334.144320 175.2
[M+HCOO]- 396.145261 203.9
[M+CH3COO]- 410.160911 212.1
[M+Na-2H]- 372.121726 184.6
[M]+ 351.14651142 189.0
[M]- 351.14760858 189.0
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