PubChemLite - Chembl53283 (C23H20ClF2N5O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20ClF2N5O2S/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

PZRFKNYLWLXWJA-QKFKETGDSA-N

Compound name

2-(4-chlorophenyl)-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)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]+	504.10671	212.6
[M+Na]+	526.08865	222.5
[M-H]-	502.09215	219.1
[M+NH4]+	521.13325	218.4
[M+K]+	542.06259	214.3
[M+H-H2O]+	486.09669	201.7
[M+HCOO]-	548.09763	219.6
[M+CH3COO]-	562.11328	220.2
[M+Na-2H]-	524.07410	208.6
[M]+	503.09888	217.6
[M]-	503.09998	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.10671

212.6

[M+Na]+

526.08865

222.5

[M-H]-

502.09215

219.1

[M+NH4]+

521.13325

218.4

[M+K]+

542.06259

214.3

[M+H-H2O]+

486.09669

201.7

[M+HCOO]-

548.09763

219.6

[M+CH3COO]-

562.11328

220.2

[M+Na-2H]-

524.07410

208.6

[M]+

503.09888

217.6

[M]-

503.09998

217.6

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

Chembl53283

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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