CID 51550

Sulotroban

Structural Information

Molecular Formula
C16H17NO5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=C(C=C2)OCC(=O)O
InChI
InChI=1S/C16H17NO5S/c18-16(19)12-22-14-8-6-13(7-9-14)10-11-17-23(20,21)15-4-2-1-3-5-15/h1-9,17H,10-12H2,(H,18,19)
InChIKey
XTNWJMVJVSGKLR-UHFFFAOYSA-N
Compound name
2-[4-[2-(benzenesulfonamido)ethyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

145
References

1556
Patents

335.08273 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.090006 174.6
[M+Na]+ 358.071948 180.1
[M-H]- 334.075454 179.6
[M+NH4]+ 353.116553 187.0
[M+K]+ 374.045888 175.9
[M+H-H2O]+ 318.079990 166.6
[M+HCOO]- 380.080931 191.6
[M+CH3COO]- 394.096581 204.7
[M+Na-2H]- 356.057396 178.4
[M]+ 335.08218142 178.1
[M]- 335.08327858 178.1
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