CID 57364

Carmoxirole

Structural Information

Molecular Formula
C24H26N2O2
SMILES
C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)C(=O)O
InChI
InChI=1S/C24H26N2O2/c27-24(28)20-9-10-23-22(16-20)21(17-25-23)8-4-5-13-26-14-11-19(12-15-26)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,25H,4-5,8,12-15H2,(H,27,28)
InChIKey
AFSOIHMEOKEZJF-UHFFFAOYSA-N
Compound name
3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

437
Patents

374.19943 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.20671 191.9
[M+Na]+ 397.18865 197.1
[M-H]- 373.19215 196.6
[M+NH4]+ 392.23325 201.9
[M+K]+ 413.16259 189.1
[M+H-H2O]+ 357.19669 181.5
[M+HCOO]- 419.19763 207.0
[M+CH3COO]- 433.21328 199.7
[M+Na-2H]- 395.17410 192.0
[M]+ 374.19888 189.7
[M]- 374.19998 189.7
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