PubChemLite - Chembl53511 (C25H22F2N6O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C2=CC=C(C=C2)C#N)C(=O)N(C)[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C25H22F2N6O2S/c1-15-22(36-23(31-15)18-6-4-17(11-28)5-7-18)24(34)32(3)16(2)25(35,12-33-14-29-13-30-33)20-9-8-19(26)10-21(20)27/h4-10,13-14,16,35H,12H2,1-3H3/t16-,25-/m1/s1

InChIKey

BYEBPYHTCDVQDB-PUAOIOHZSA-N

Compound name

2-(4-cyanophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N,4-dimethyl-1,3-thiazole-5-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]+	509.15658	221.5
[M+Na]+	531.13852	230.5
[M-H]-	507.14202	225.2
[M+NH4]+	526.18312	224.8
[M+K]+	547.11246	223.7
[M+H-H2O]+	491.14656	202.5
[M+HCOO]-	553.14750	228.9
[M+CH3COO]-	567.16315	226.3
[M+Na-2H]-	529.12397	215.4
[M]+	508.14875	219.1
[M]-	508.14985	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.15658

221.5

[M+Na]+

531.13852

230.5

[M-H]-

507.14202

225.2

[M+NH4]+

526.18312

224.8

[M+K]+

547.11246

223.7

[M+H-H2O]+

491.14656

202.5

[M+HCOO]-

553.14750

228.9

[M+CH3COO]-

567.16315

226.3

[M+Na-2H]-

529.12397

215.4

[M]+

508.14875

219.1

[M]-

508.14985

219.1

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

Chembl53511

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe