PubChemLite - Chembl54502 (C25H21F3N6O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H21F3N6O2S/c1-15-21(37-23(32-15)18-5-3-17(11-29)4-6-18)22(35)33-16(2)24(36,12-34-14-30-13-31-34)19-7-9-20(10-8-19)25(26,27)28/h3-10,13-14,16,36H,12H2,1-2H3,(H,33,35)/t16-,24-/m1/s1

InChIKey

ANQNWUDSLXKKDM-VOIUYBSRSA-N

Compound name

2-(4-cyanophenyl)-N-[(2R,3R)-3-hydroxy-4-(1,2,4-triazol-1-yl)-3-[4-(trifluoromethyl)phenyl]butan-2-yl]-4-methyl-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]+	527.14718	224.6
[M+Na]+	549.12912	232.9
[M-H]-	525.13262	225.9
[M+NH4]+	544.17372	226.5
[M+K]+	565.10306	225.4
[M+H-H2O]+	509.13716	205.3
[M+HCOO]-	571.13810	229.3
[M+CH3COO]-	585.15375	246.3
[M+Na-2H]-	547.11457	220.4
[M]+	526.13935	219.3
[M]-	526.14045	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.14718

224.6

[M+Na]+

549.12912

232.9

[M-H]-

525.13262

225.9

[M+NH4]+

544.17372

226.5

[M+K]+

565.10306

225.4

[M+H-H2O]+

509.13716

205.3

[M+HCOO]-

571.13810

229.3

[M+CH3COO]-

585.15375

246.3

[M+Na-2H]-

547.11457

220.4

[M]+

526.13935

219.3

[M]-

526.14045

219.3

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

Chembl54502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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