PubChemLite - Lut014 (C27H19F3N8O)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)C(=NC=C2)NC3=CC(=CC=C3)OC(F)(F)F)NC4=C(C=CC=N4)C5=C6C(=NC=N5)N=CN6

InChI

InChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36)

InChIKey

FZPYULHBUBXPIG-UHFFFAOYSA-N

Compound name

6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

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]+	529.17068	212.7
[M+Na]+	551.15262	226.2
[M+NH4]+	546.19722	215.5
[M+K]+	567.12656	221.1
[M-H]-	527.15612	214.9
[M+Na-2H]-	549.13807	221.3
[M]+	528.16285	215.1
[M]-	528.16395	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.17068

212.7

[M+Na]+

551.15262

226.2

[M+NH4]+

546.19722

215.5

[M+K]+

567.12656

221.1

[M-H]-

527.15612

214.9

[M+Na-2H]-

549.13807

221.3

[M]+

528.16285

215.1

[M]-

528.16395

215.1

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

Lut014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe