CID 5481921

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

Structural Information

Molecular Formula
C20H23F2N5O4S2
SMILES
CCCOS(=O)C1=CC(=C(S1)C(=O)N[C@H](C)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O)N
InChI
InChI=1S/C20H23F2N5O4S2/c1-3-6-31-33(30)17-8-16(23)18(32-17)19(28)26-12(2)20(29,9-27-11-24-10-25-27)14-5-4-13(21)7-15(14)22/h4-5,7-8,10-12,29H,3,6,9,23H2,1-2H3,(H,26,28)/t12-,20-,33?/m1/s1
InChIKey
TXOFZVXMWJIGCH-ACUIQDQASA-N
Compound name
propyl 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

499.11597 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.12325 208.5
[M+Na]+ 522.10519 215.1
[M-H]- 498.10869 211.5
[M+NH4]+ 517.14979 214.4
[M+K]+ 538.07913 209.3
[M+H-H2O]+ 482.11323 199.4
[M+HCOO]- 544.11417 215.8
[M+CH3COO]- 558.12982 236.8
[M+Na-2H]- 520.09064 204.3
[M]+ 499.11542 212.5
[M]- 499.11652 212.5
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.