CID 5481923

(1r,2r)-3-amino-4-[(4-chlorophenyl)sulfonyl]-n-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]thiophene-2-carboxamide

Structural Information

Molecular Formula
C23H20ClF2N5O4S2
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)NC(=O)C3=C(C=C(S3)S(=O)OC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C23H20ClF2N5O4S2/c1-13(23(33,10-31-12-28-11-29-31)17-7-4-15(25)8-18(17)26)30-22(32)21-19(27)9-20(36-21)37(34)35-16-5-2-14(24)3-6-16/h2-9,11-13,33H,10,27H2,1H3,(H,30,32)/t13-,23-,37?/m1/s1
InChIKey
BLPOPTQYEXVNBP-FOAIDQEDSA-N
Compound name
(4-chlorophenyl) 4-amino-5-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]carbamoyl]thiophene-2-sulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

567.06134 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.06862 219.8
[M+Na]+ 590.05056 227.7
[M-H]- 566.05406 226.7
[M+NH4]+ 585.09516 223.9
[M+K]+ 606.02450 220.5
[M+H-H2O]+ 550.05860 211.2
[M+HCOO]- 612.05954 223.4
[M+CH3COO]- 626.07519 245.9
[M+Na-2H]- 588.03601 216.3
[M]+ 567.06079 225.5
[M]- 567.06189 225.5
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.