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]+ 352.15434 183.7
[M+Na]+ 374.13628 191.1
[M-H]- 350.13978 189.0
[M+NH4]+ 369.18088 197.2
[M+K]+ 390.11022 186.4
[M+H-H2O]+ 334.14432 175.2
[M+HCOO]- 396.14526 203.9
[M+CH3COO]- 410.16091 212.1
[M+Na-2H]- 372.12173 184.6
[M]+ 351.14651 189.0
[M]- 351.14761 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