CID 133021

Licofelone

Structural Information

Molecular Formula
C23H22ClNO2
SMILES
CC1(CC2=C(C(=C(N2C1)CC(=O)O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4)C
InChI
InChI=1S/C23H22ClNO2/c1-23(2)13-19-22(15-6-4-3-5-7-15)21(16-8-10-17(24)11-9-16)18(12-20(26)27)25(19)14-23/h3-11H,12-14H2,1-2H3,(H,26,27)
InChIKey
UAWXGRJVZSAUSZ-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

184
References

4467
Patents

379.1339 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.14118 192.7
[M+Na]+ 402.12312 202.6
[M-H]- 378.12662 201.8
[M+NH4]+ 397.16772 210.3
[M+K]+ 418.09706 194.7
[M+H-H2O]+ 362.13116 185.5
[M+HCOO]- 424.13210 207.5
[M+CH3COO]- 438.14775 203.5
[M+Na-2H]- 400.10857 190.1
[M]+ 379.13335 196.1
[M]- 379.13445 196.1
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