PubChemLite - Zandelisib (C31H38F2N8O)

Structural Information

Molecular Formula

SMILES

CC(C)(CC1=CC=CC=C1C2CCN(CC2)C)NC3=NC(=NC(=N3)N4CCOCC4)N5C6=CC=CC=C6N=C5C(F)F

InChI

InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38)

InChIKey

WPFUFWIHMYZXSF-UHFFFAOYSA-N

Compound name

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

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]+	577.32094	243.0
[M+Na]+	599.30288	246.2
[M-H]-	575.30638	247.1
[M+NH4]+	594.34748	236.6
[M+K]+	615.27682	236.7
[M+H-H2O]+	559.31092	224.4
[M+HCOO]-	621.31186	243.8
[M+CH3COO]-	635.32751	243.9
[M+Na-2H]-	597.28833	238.7
[M]+	576.31311	236.1
[M]-	576.31421	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.32094

243.0

[M+Na]+

599.30288

246.2

[M-H]-

575.30638

247.1

[M+NH4]+

594.34748

236.6

[M+K]+

615.27682

236.7

[M+H-H2O]+

559.31092

224.4

[M+HCOO]-

621.31186

243.8

[M+CH3COO]-

635.32751

243.9

[M+Na-2H]-

597.28833

238.7

[M]+

576.31311

236.1

[M]-

576.31421

236.1

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

Zandelisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe