PubChemLite - Rv6153 (C36H31F4N7O5)

Structural Information

Molecular Formula

SMILES

COCCOCCOCC#CC1=C2C(=CC=C1)N=C(N(C2=O)CC3=CC=CC=C3C(F)(F)F)CN4C5=NC=NC(=C5C(=N4)C6=CC(=CC(=C6)F)O)N

InChI

InChI=1S/C36H31F4N7O5/c1-50-12-13-52-15-14-51-11-5-8-22-7-4-10-28-30(22)35(49)46(19-23-6-2-3-9-27(23)36(38,39)40)29(44-28)20-47-34-31(33(41)42-21-43-34)32(45-47)24-16-25(37)18-26(48)17-24/h2-4,6-7,9-10,16-18,21,48H,11-15,19-20H2,1H3,(H2,41,42,43)

InChIKey

JTACVHJPXOKMTI-UHFFFAOYSA-N

Compound name

2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-[3-[2-(2-methoxyethoxy)ethoxy]prop-1-ynyl]-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one

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]+	718.23958	264.8
[M+Na]+	740.22152	273.2
[M-H]-	716.22502	260.6
[M+NH4]+	735.26612	255.5
[M+K]+	756.19546	260.7
[M+H-H2O]+	700.22956	240.0
[M+HCOO]-	762.23050	264.5
[M+CH3COO]-	776.24615	262.9
[M+Na-2H]-	738.20697	259.5
[M]+	717.23175	261.1
[M]-	717.23285	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

718.23958

264.8

[M+Na]+

740.22152

273.2

[M-H]-

716.22502

260.6

[M+NH4]+

735.26612

255.5

[M+K]+

756.19546

260.7

[M+H-H2O]+

700.22956

240.0

[M+HCOO]-

762.23050

264.5

[M+CH3COO]-

776.24615

262.9

[M+Na-2H]-

738.20697

259.5

[M]+

717.23175

261.1

[M]-

717.23285

261.1

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

Rv6153

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe