PubChemLite - Chembl5269996 (C19H18F4N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(NC(=C1)C2=CC(=C(C=C2)C(F)(F)F)F)C(=O)N[C@H](CN)C3=NC=C(S3)CO

InChI

InChI=1S/C19H18F4N4O2S/c1-9-4-14(10-2-3-12(13(20)5-10)19(21,22)23)26-16(9)17(29)27-15(6-24)18-25-7-11(8-28)30-18/h2-5,7,15,26,28H,6,8,24H2,1H3,(H,27,29)/t15-/m1/s1

InChIKey

GNULILLJQPYLGO-OAHLLOKOSA-N

Compound name

N-[(1R)-2-amino-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methyl-1H-pyrrole-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]+	443.11595	195.3
[M+Na]+	465.09789	203.7
[M-H]-	441.10139	196.4
[M+NH4]+	460.14249	204.4
[M+K]+	481.07183	196.3
[M+H-H2O]+	425.10593	184.6
[M+HCOO]-	487.10687	206.2
[M+CH3COO]-	501.12252	226.9
[M+Na-2H]-	463.08334	190.0
[M]+	442.10812	192.6
[M]-	442.10922	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.11595

195.3

[M+Na]+

465.09789

203.7

[M-H]-

441.10139

196.4

[M+NH4]+

460.14249

204.4

[M+K]+

481.07183

196.3

[M+H-H2O]+

425.10593

184.6

[M+HCOO]-

487.10687

206.2

[M+CH3COO]-

501.12252

226.9

[M+Na-2H]-

463.08334

190.0

[M]+

442.10812

192.6

[M]-

442.10922

192.6

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

Chembl5269996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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