CID 11452716

Apratastat

Structural Information

Molecular Formula
C17H22N2O6S2
SMILES
CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OCC#CCO)C(=O)NO)C
InChI
InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKey
MAVDNGWEBZTACC-HNNXBMFYSA-N
Compound name
(3S)-N-hydroxy-4-[4-(4-hydroxybut-2-ynoxy)phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

930
Patents

414.09192 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.09920 178.5
[M+Na]+ 437.08114 185.0
[M+NH4]+ 432.12574 180.4
[M+K]+ 453.05508 175.1
[M-H]- 413.08464 170.2
[M+Na-2H]- 435.06659 179.8
[M]+ 414.09137 176.8
[M]- 414.09247 176.8
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