PubChemLite - Chembl55101 (C24H19F2N5O2S)

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(S3)C4=CC=C(C=C4)C#N

InChI

InChI=1S/C24H19F2N5O2S/c1-15(24(33,12-31-14-28-13-29-31)19-7-6-18(25)10-20(19)26)30-23(32)22-9-8-21(34-22)17-4-2-16(11-27)3-5-17/h2-10,13-15,33H,12H2,1H3,(H,30,32)/t15-,24-/m1/s1

InChIKey

KCLPPQGPOFIQDY-OYLFLEFRSA-N

Compound name

5-(4-cyanophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]thiophene-2-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]+	480.13002	217.1
[M+Na]+	502.11196	226.4
[M-H]-	478.11546	220.7
[M+NH4]+	497.15656	222.1
[M+K]+	518.08590	218.2
[M+H-H2O]+	462.12000	198.8
[M+HCOO]-	524.12094	225.7
[M+CH3COO]-	538.13659	222.2
[M+Na-2H]-	500.09741	212.4
[M]+	479.12219	212.7
[M]-	479.12329	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.13002

217.1

[M+Na]+

502.11196

226.4

[M-H]-

478.11546

220.7

[M+NH4]+

497.15656

222.1

[M+K]+

518.08590

218.2

[M+H-H2O]+

462.12000

198.8

[M+HCOO]-

524.12094

225.7

[M+CH3COO]-

538.13659

222.2

[M+Na-2H]-

500.09741

212.4

[M]+

479.12219

212.7

[M]-

479.12329

212.7

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

Chembl55101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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