PubChemLite - Schembl3039532 (C30H26F6N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=C(C=C2)COC3=CC=CC=C3C4=NC(=CC=C4)N5C(=C(C=N5)C(=O)O)C(F)(F)F)CC(F)(F)F

InChI

InChI=1S/C30H26F6N4O3/c31-29(32,33)18-39-14-12-21(13-15-39)20-10-8-19(9-11-20)17-43-25-6-2-1-4-22(25)24-5-3-7-26(38-24)40-27(30(34,35)36)23(16-37-40)28(41)42/h1-11,16,21H,12-15,17-18H2,(H,41,42)

InChIKey

CLEFDTKPWNZACG-UHFFFAOYSA-N

Compound name

1-[6-[2-[[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-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]+	605.19818	242.4
[M+Na]+	627.18012	247.6
[M-H]-	603.18362	243.8
[M+NH4]+	622.22472	239.2
[M+K]+	643.15406	238.1
[M+H-H2O]+	587.18816	223.6
[M+HCOO]-	649.18910	244.1
[M+CH3COO]-	663.20475	254.3
[M+Na-2H]-	625.16557	236.4
[M]+	604.19035	233.5
[M]-	604.19145	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.19818

242.4

[M+Na]+

627.18012

247.6

[M-H]-

603.18362

243.8

[M+NH4]+

622.22472

239.2

[M+K]+

643.15406

238.1

[M+H-H2O]+

587.18816

223.6

[M+HCOO]-

649.18910

244.1

[M+CH3COO]-

663.20475

254.3

[M+Na-2H]-

625.16557

236.4

[M]+

604.19035

233.5

[M]-

604.19145

233.5

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

Schembl3039532

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe