CID 22500686

Licofelone metabolite m4

Structural Information

Molecular Formula
C23H22ClNO3
SMILES
CC1(CC2=C(C(=C(N2C1)CC(=O)O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)O)C
InChI
InChI=1S/C23H22ClNO3/c1-23(2)12-19-22(15-5-9-17(26)10-6-15)21(14-3-7-16(24)8-4-14)18(11-20(27)28)25(19)13-23/h3-10,26H,11-13H2,1-2H3,(H,27,28)
InChIKey
OCECVTMNVSFNIW-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)-1-(4-hydroxyphenyl)-6,6-dimethyl-5,7-dihydropyrrolizin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

395.1288 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.136076 194.9
[M+Na]+ 418.118018 204.9
[M-H]- 394.121524 203.0
[M+NH4]+ 413.162623 211.3
[M+K]+ 434.091958 197.2
[M+H-H2O]+ 378.126060 188.4
[M+HCOO]- 440.127001 208.3
[M+CH3COO]- 454.142651 205.2
[M+Na-2H]- 416.103466 191.6
[M]+ 395.12825142 198.4
[M]- 395.12934858 198.4
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