CID 25170420

Naproxen etemesil

Structural Information

Molecular Formula
C17H20O5S
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OCCS(=O)(=O)C
InChI
InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKey
JGBUBSOKFSVXKS-LBPRGKRZSA-N
Compound name
2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

292
Patents

336.10315 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11043 175.6
[M+Na]+ 359.09237 182.5
[M-H]- 335.09587 179.8
[M+NH4]+ 354.13697 190.7
[M+K]+ 375.06631 179.9
[M+H-H2O]+ 319.10041 168.9
[M+HCOO]- 381.10135 190.1
[M+CH3COO]- 395.11700 208.1
[M+Na-2H]- 357.07782 177.9
[M]+ 336.10260 183.4
[M]- 336.10370 183.4
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