CID 5481884

Chembl52469

Structural Information

Molecular Formula
C18H20F2N6O2
SMILES
CC1=C(C=NN1C)C(=O)N[C@H](C)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C18H20F2N6O2/c1-11-14(7-22-25(11)3)17(27)24-12(2)18(28,8-26-10-21-9-23-26)15-5-4-13(19)6-16(15)20/h4-7,9-10,12,28H,8H2,1-3H3,(H,24,27)/t12-,18-/m1/s1
InChIKey
OBTTXUCXXYHMOX-KZULUSFZSA-N
Compound name
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,5-dimethylpyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.1616 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16888 188.4
[M+Na]+ 413.15082 197.2
[M-H]- 389.15432 190.3
[M+NH4]+ 408.19542 195.8
[M+K]+ 429.12476 191.8
[M+H-H2O]+ 373.15886 176.6
[M+HCOO]- 435.15980 203.5
[M+CH3COO]- 449.17545 220.5
[M+Na-2H]- 411.13627 187.6
[M]+ 390.16105 189.4
[M]- 390.16215 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.