PubChemLite - Chembl55892 (C23H20F3N5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20F3N5O2S/c1-13-20(34-22(29-13)15-3-5-16(24)6-4-15)21(32)30-14(2)23(33,10-31-12-27-11-28-31)18-8-7-17(25)9-19(18)26/h3-9,11-12,14,33H,10H2,1-2H3,(H,30,32)/t14-,23-/m1/s1

InChIKey

GGHAJSXTGHXAEA-QKFKETGDSA-N

Compound name

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-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]+	488.13625	209.2
[M+Na]+	510.11819	218.6
[M-H]-	486.12169	214.4
[M+NH4]+	505.16279	214.7
[M+K]+	526.09213	210.9
[M+H-H2O]+	470.12623	197.4
[M+HCOO]-	532.12717	219.8
[M+CH3COO]-	546.14282	216.7
[M+Na-2H]-	508.10364	205.1
[M]+	487.12842	211.1
[M]-	487.12952	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.13625

209.2

[M+Na]+

510.11819

218.6

[M-H]-

486.12169

214.4

[M+NH4]+

505.16279

214.7

[M+K]+

526.09213

210.9

[M+H-H2O]+

470.12623

197.4

[M+HCOO]-

532.12717

219.8

[M+CH3COO]-

546.14282

216.7

[M+Na-2H]-

508.10364

205.1

[M]+

487.12842

211.1

[M]-

487.12952

211.1

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

Chembl55892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe