CID 119553

Cgs-12970

Structural Information

Molecular Formula
C22H26N2O2
SMILES
CC1=C(N(C2=CC=CC=C12)CCCCCCCC(=O)O)C3=CN=CC=C3
InChI
InChI=1S/C22H26N2O2/c1-17-19-11-6-7-12-20(19)24(22(17)18-10-9-14-23-16-18)15-8-4-2-3-5-13-21(25)26/h6-7,9-12,14,16H,2-5,8,13,15H2,1H3,(H,25,26)
InChIKey
CVVKIXNPXDBREE-UHFFFAOYSA-N
Compound name
8-(3-methyl-2-pyridin-3-ylindol-1-yl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

83
Patents

350.19943 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.20671 187.6
[M+Na]+ 373.18865 195.0
[M-H]- 349.19215 191.1
[M+NH4]+ 368.23325 200.2
[M+K]+ 389.16259 188.4
[M+H-H2O]+ 333.19669 178.0
[M+HCOO]- 395.19763 206.6
[M+CH3COO]- 409.21328 213.4
[M+Na-2H]- 371.17410 188.8
[M]+ 350.19888 192.1
[M]- 350.19998 192.1
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

patents stripe