CID 71209600

Vimnerixin

Structural Information

Molecular Formula
C19H25FN4O5S2
SMILES
CC1CN(C1)S(=O)(=O)NC2=CC(=NC(=N2)SCC3=CC=C(C=C3)F)O[C@H](C)[C@H](CO)O
InChI
InChI=1S/C19H25FN4O5S2/c1-12-8-24(9-12)31(27,28)23-17-7-18(29-13(2)16(26)10-25)22-19(21-17)30-11-14-3-5-15(20)6-4-14/h3-7,12-13,16,25-26H,8-11H2,1-2H3,(H,21,22,23)/t13-,16+/m1/s1
InChIKey
UCCNQCNIPRKLRP-CJNGLKHVSA-N
Compound name
N-[6-[(2R,3S)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

181
Patents

472.12503 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.13231 201.7
[M+Na]+ 495.11425 204.6
[M+NH4]+ 490.15885 200.2
[M+K]+ 511.08819 200.7
[M-H]- 471.11775 198.1
[M+Na-2H]- 493.09970 202.1
[M]+ 472.12448 200.3
[M]- 472.12558 200.3
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