CID 10037656

Loxoprofen active metabolite

Structural Information

Molecular Formula
C15H20O3
SMILES
C[C@@H](C1=CC=C(C=C1)C[C@H]2CCC[C@@H]2O)C(=O)O
InChI
InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/t10-,13+,14-/m0/s1
InChIKey
SHAHPWSYJFYMRX-GDLCADMTSA-N
Compound name
(2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

10169
Patents

248.14125 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.148526 158.9
[M+Na]+ 271.130468 163.4
[M-H]- 247.133974 162.5
[M+NH4]+ 266.175073 176.3
[M+K]+ 287.104408 160.2
[M+H-H2O]+ 231.138510 152.8
[M+HCOO]- 293.139451 176.6
[M+CH3COO]- 307.155101 189.9
[M+Na-2H]- 269.115916 157.3
[M]+ 248.14070142 155.6
[M]- 248.14179858 155.6
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