PubChemLite - Chembl54378 (C25H23ClF2N6O2)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)NC(=O)C3=C(N(N=C3)C4=CC=C(C=C4)Cl)C5CC5

InChI

InChI=1S/C25H23ClF2N6O2/c1-15(25(36,12-33-14-29-13-31-33)21-9-6-18(27)10-22(21)28)32-24(35)20-11-30-34(23(20)16-2-3-16)19-7-4-17(26)5-8-19/h4-11,13-16,36H,2-3,12H2,1H3,(H,32,35)/t15-,25-/m1/s1

InChIKey

PZPISKOBJGXETD-SGANQWHYSA-N

Compound name

1-(4-chlorophenyl)-5-cyclopropyl-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazole-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	513.16121	212.5
[M+Na]+	535.14315	221.7
[M-H]-	511.14665	219.5
[M+NH4]+	530.18775	210.9
[M+K]+	551.11709	211.6
[M+H-H2O]+	495.15119	200.3
[M+HCOO]-	557.15213	222.8
[M+CH3COO]-	571.16778	218.5
[M+Na-2H]-	533.12860	209.5
[M]+	512.15338	216.5
[M]-	512.15448	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.16121

212.5

[M+Na]+

535.14315

221.7

[M-H]-

511.14665

219.5

[M+NH4]+

530.18775

210.9

[M+K]+

551.11709

211.6

[M+H-H2O]+

495.15119

200.3

[M+HCOO]-

557.15213

222.8

[M+CH3COO]-

571.16778

218.5

[M+Na-2H]-

533.12860

209.5

[M]+

512.15338

216.5

[M]-

512.15448

216.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl54378

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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