PubChemLite - 1-[2-[(2-amino-1,3-benzothiazol-5-yl)methylamino]-2-oxo-ethyl]-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazole-3-carboxylic acid (C28H22F3N5O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)COC2=CC(=NN2CC(=O)NCC3=CC4=C(C=C3)SC(=N4)N)C(=O)O)C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C28H22F3N5O4S/c29-28(30,31)19-8-6-17(7-9-19)20-4-2-1-3-18(20)15-40-25-12-22(26(38)39)35-36(25)14-24(37)33-13-16-5-10-23-21(11-16)34-27(32)41-23/h1-12H,13-15H2,(H2,32,34)(H,33,37)(H,38,39)

InChIKey

QDOXANJZBCQTFI-UHFFFAOYSA-N

Compound name

1-[2-[(2-amino-1,3-benzothiazol-5-yl)methylamino]-2-oxoethyl]-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazole-3-carboxylic acid

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]+	582.14174	230.3
[M+Na]+	604.12368	237.7
[M-H]-	580.12718	236.7
[M+NH4]+	599.16828	233.1
[M+K]+	620.09762	230.5
[M+H-H2O]+	564.13172	218.6
[M+HCOO]-	626.13266	240.9
[M+CH3COO]-	640.14831	235.8
[M+Na-2H]-	602.10913	227.6
[M]+	581.13391	233.1
[M]-	581.13501	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.14174

230.3

[M+Na]+

604.12368

237.7

[M-H]-

580.12718

236.7

[M+NH4]+

599.16828

233.1

[M+K]+

620.09762

230.5

[M+H-H2O]+

564.13172

218.6

[M+HCOO]-

626.13266

240.9

[M+CH3COO]-

640.14831

235.8

[M+Na-2H]-

602.10913

227.6

[M]+

581.13391

233.1

[M]-

581.13501

233.1

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

1-[2-[(2-amino-1,3-benzothiazol-5-yl)methylamino]-2-oxo-ethyl]-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazole-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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