PubChemLite - T4tug0wr8v (C30H34F6N2O)

Structural Information

Molecular Formula

SMILES

CCCCN(CCCC)CCC(C1=CC(=NC(=C1)C2=CC=C(C=C2)C(F)(F)F)C3=CC=C(C=C3)C(F)(F)F)O

InChI

InChI=1S/C30H34F6N2O/c1-3-5-16-38(17-6-4-2)18-15-28(39)23-19-26(21-7-11-24(12-8-21)29(31,32)33)37-27(20-23)22-9-13-25(14-10-22)30(34,35)36/h7-14,19-20,28,39H,3-6,15-18H2,1-2H3

InChIKey

UUYJAPDCVNIBPT-UHFFFAOYSA-N

Compound name

1-[2,6-bis[4-(trifluoromethyl)phenyl]pyridin-4-yl]-3-(dibutylamino)propan-1-ol

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]+	553.26478	237.4
[M+Na]+	575.24672	241.6
[M-H]-	551.25022	236.6
[M+NH4]+	570.29132	240.0
[M+K]+	591.22066	233.3
[M+H-H2O]+	535.25476	220.6
[M+HCOO]-	597.25570	245.3
[M+CH3COO]-	611.27135	255.9
[M+Na-2H]-	573.23217	232.6
[M]+	552.25695	232.7
[M]-	552.25805	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.26478

237.4

[M+Na]+

575.24672

241.6

[M-H]-

551.25022

236.6

[M+NH4]+

570.29132

240.0

[M+K]+

591.22066

233.3

[M+H-H2O]+

535.25476

220.6

[M+HCOO]-

597.25570

245.3

[M+CH3COO]-

611.27135

255.9

[M+Na-2H]-

573.23217

232.6

[M]+

552.25695

232.7

[M]-

552.25805

232.7

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

T4tug0wr8v

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe