PubChemLite - 1-[2-oxo-2-(3-phenylpropylamino)ethyl]-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazole-3-carboxylic acid (C29H26F3N3O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCNC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC=CC=C3C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C29H26F3N3O4/c30-29(31,32)23-14-12-21(13-15-23)24-11-5-4-10-22(24)19-39-27-17-25(28(37)38)34-35(27)18-26(36)33-16-6-9-20-7-2-1-3-8-20/h1-5,7-8,10-15,17H,6,9,16,18-19H2,(H,33,36)(H,37,38)

InChIKey

VGPHTIKIFNWGNO-UHFFFAOYSA-N

Compound name

1-[2-oxo-2-(3-phenylpropylamino)ethyl]-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]+	538.19484	227.1
[M+Na]+	560.17678	231.2
[M-H]-	536.18028	231.9
[M+NH4]+	555.22138	229.1
[M+K]+	576.15072	224.1
[M+H-H2O]+	520.18482	212.4
[M+HCOO]-	582.18576	240.5
[M+CH3COO]-	596.20141	246.0
[M+Na-2H]-	558.16223	224.3
[M]+	537.18701	226.0
[M]-	537.18811	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.19484

227.1

[M+Na]+

560.17678

231.2

[M-H]-

536.18028

231.9

[M+NH4]+

555.22138

229.1

[M+K]+

576.15072

224.1

[M+H-H2O]+

520.18482

212.4

[M+HCOO]-

582.18576

240.5

[M+CH3COO]-

596.20141

246.0

[M+Na-2H]-

558.16223

224.3

[M]+

537.18701

226.0

[M]-

537.18811

226.0

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

1-[2-oxo-2-(3-phenylpropylamino)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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