PubChemLite - Chembl55709 (C25H21ClF2N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21ClF2N4O2/c1-16(25(34,13-32-15-29-14-30-32)22-11-10-21(27)12-23(22)28)31-24(33)19-4-2-17(3-5-19)18-6-8-20(26)9-7-18/h2-12,14-16,34H,13H2,1H3,(H,31,33)/t16-,25-/m1/s1

InChIKey

MQMOPIXUVQPEKN-PUAOIOHZSA-N

Compound name

4-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]benzamide

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]+	483.13938	211.6
[M+Na]+	505.12132	218.3
[M-H]-	481.12482	216.9
[M+NH4]+	500.16592	215.9
[M+K]+	521.09526	209.8
[M+H-H2O]+	465.12936	198.1
[M+HCOO]-	527.13030	221.0
[M+CH3COO]-	541.14595	218.0
[M+Na-2H]-	503.10677	210.7
[M]+	482.13155	211.4
[M]-	482.13265	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.13938

211.6

[M+Na]+

505.12132

218.3

[M-H]-

481.12482

216.9

[M+NH4]+

500.16592

215.9

[M+K]+

521.09526

209.8

[M+H-H2O]+

465.12936

198.1

[M+HCOO]-

527.13030

221.0

[M+CH3COO]-

541.14595

218.0

[M+Na-2H]-

503.10677

210.7

[M]+

482.13155

211.4

[M]-

482.13265

211.4

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

Chembl55709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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