CID 5481929

N-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]-2-[4-(tetrazol-2-yl)phenyl]-4-(trifluoromethyl)thiazole-5-carboxamide

Structural Information

Molecular Formula
C24H18F5N9O2S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)NC(=O)C3=C(N=C(S3)C4=CC=C(C=C4)N5N=CN=N5)C(F)(F)F
InChI
InChI=1S/C24H18F5N9O2S/c1-13(23(40,9-37-12-30-10-32-37)17-7-4-15(25)8-18(17)26)34-21(39)19-20(24(27,28)29)35-22(41-19)14-2-5-16(6-3-14)38-33-11-31-36-38/h2-8,10-13,40H,9H2,1H3,(H,34,39)/t13-,23-/m1/s1
InChIKey
WJQATWUIGFLTTM-JCQPUDPBSA-N
Compound name
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(tetrazol-2-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

591.12244 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.12972 218.2
[M+Na]+ 614.11166 228.1
[M-H]- 590.11516 222.0
[M+NH4]+ 609.15626 216.3
[M+K]+ 630.08560 220.1
[M+H-H2O]+ 574.11970 205.5
[M+HCOO]- 636.12064 222.4
[M+CH3COO]- 650.13629 223.2
[M+Na-2H]- 612.09711 214.2
[M]+ 591.12189 218.8
[M]- 591.12299 218.8
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.