CID 175781

Lobuprofen hydrochloride

Structural Information

Molecular Formula
C25H33ClN2O2
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCCN2CCN(CC2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C25H33ClN2O2/c1-19(2)17-21-7-9-22(10-8-21)20(3)25(29)30-16-15-27-11-13-28(14-12-27)24-6-4-5-23(26)18-24/h4-10,18-20H,11-17H2,1-3H3
InChIKey
JFGXBHHLHQAGRR-UHFFFAOYSA-N
Compound name
2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

293
Patents

428.22305 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.23033 206.0
[M+Na]+ 451.21227 208.7
[M-H]- 427.21577 210.9
[M+NH4]+ 446.25687 213.1
[M+K]+ 467.18621 202.5
[M+H-H2O]+ 411.22031 194.7
[M+HCOO]- 473.22125 213.9
[M+CH3COO]- 487.23690 228.9
[M+Na-2H]- 449.19772 201.8
[M]+ 428.22250 206.6
[M]- 428.22360 206.6
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