CID 5481922

(1r,2r)-4-[(4-chlorophenyl)sulfony]-n-[2-(2,4-difluro-rophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)-propyl]-3-methylthiophene-2-carboxamide

Structural Information

Molecular Formula
C24H21ClF2N4O4S2
SMILES
CC1=C(SC(=C1)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/C24H21ClF2N4O4S2/c1-14-9-21(37(34)35-18-6-3-16(25)4-7-18)36-22(14)23(32)30-15(2)24(33,11-31-13-28-12-29-31)19-8-5-17(26)10-20(19)27/h3-10,12-13,15,33H,11H2,1-2H3,(H,30,32)/t15-,24-,37?/m1/s1
InChIKey
HLELMNGCQDOTGK-VRQRZLKRSA-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-methylthiophene-2-sulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.0661 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.07338 222.1
[M+Na]+ 589.05532 230.7
[M-H]- 565.05882 229.5
[M+NH4]+ 584.09992 226.9
[M+K]+ 605.02926 223.6
[M+H-H2O]+ 549.06336 213.5
[M+HCOO]- 611.06430 225.0
[M+CH3COO]- 625.07995 243.9
[M+Na-2H]- 587.04077 217.5
[M]+ 566.06555 229.7
[M]- 566.06665 229.7
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.