CID 16729636

(2r,3r)-2-(2,4-difluorophenyl)-3-(5-nitro-3-phenyl-indazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C25H20F2N6O3
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C4=C(C=C(C=C4)[N+](=O)[O-])C(=N3)C5=CC=CC=C5
InChI
InChI=1S/C25H20F2N6O3/c1-16(25(34,13-31-15-28-14-29-31)21-9-7-18(26)11-22(21)27)32-23-10-8-19(33(35)36)12-20(23)24(30-32)17-5-3-2-4-6-17/h2-12,14-16,34H,13H2,1H3/t16-,25-/m1/s1
InChIKey
MDPZQQLBGOWNCB-PUAOIOHZSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-(5-nitro-3-phenylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.1565 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.16378 210.2
[M+Na]+ 513.14572 216.6
[M-H]- 489.14922 216.0
[M+NH4]+ 508.19032 212.7
[M+K]+ 529.11966 205.0
[M+H-H2O]+ 473.15376 200.8
[M+HCOO]- 535.15470 223.6
[M+CH3COO]- 549.17035 230.6
[M+Na-2H]- 511.13117 213.8
[M]+ 490.15595 208.5
[M]- 490.15705 208.5
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.