CID 5481917

(4-chlorophenyl) 5-[[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]carbamoyl]-4-methyl-thiazole-2-sulfinate

Structural Information

Molecular Formula
C23H20ClF2N5O4S2
SMILES
CC1=C(SC(=N1)S(=O)OC2=CC=C(C=C2)Cl)C(=O)N[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O
InChI
InChI=1S/C23H20ClF2N5O4S2/c1-13-20(36-22(29-13)37(34)35-17-6-3-15(24)4-7-17)21(32)30-14(2)23(33,10-31-12-27-11-28-31)18-8-5-16(25)9-19(18)26/h3-9,11-12,14,33H,10H2,1-2H3,(H,30,32)/t14-,23-,37?/m1/s1
InChIKey
WHUHEWXOTAUEAG-VYFPCTBQSA-N
Compound name
(4-chlorophenyl) 5-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]-4-methyl-1,3-thiazole-2-sulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.06134 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.06862 219.6
[M+Na]+ 590.05056 228.6
[M-H]- 566.05406 226.1
[M+NH4]+ 585.09516 223.1
[M+K]+ 606.02450 221.5
[M+H-H2O]+ 550.05860 210.8
[M+HCOO]- 612.05954 221.7
[M+CH3COO]- 626.07519 243.7
[M+Na-2H]- 588.03601 215.5
[M]+ 567.06079 227.1
[M]- 567.06189 227.1
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

No patent data available for this compound.