PubChemLite - Vevorisertib (C35H38N8O)

Structural Information

Molecular Formula

SMILES

CC(=O)N(C)C1CCN(CC1)C2=CC=CC(=C2)C3=NC4=C(C=C3)N=C(N4C5=CC=C(C=C5)C6(CCC6)N)C7=C(N=CC=C7)N

InChI

InChI=1S/C35H38N8O/c1-23(44)41(2)26-15-20-42(21-16-26)28-7-3-6-24(22-28)30-13-14-31-34(39-30)43(33(40-31)29-8-4-19-38-32(29)36)27-11-9-25(10-12-27)35(37)17-5-18-35/h3-4,6-14,19,22,26H,5,15-18,20-21,37H2,1-2H3,(H2,36,38)

InChIKey

NZDSLYATTDIDPH-UHFFFAOYSA-N

Compound name

N-[1-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-aminopyridin-3-yl)imidazo[4,5-b]pyridin-5-yl]phenyl]piperidin-4-yl]-N-methylacetamide

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]+	587.32411	246.0
[M+Na]+	609.30605	248.1
[M-H]-	585.30955	257.4
[M+NH4]+	604.35065	238.8
[M+K]+	625.27999	243.4
[M+H-H2O]+	569.31409	223.2
[M+HCOO]-	631.31503	256.4
[M+CH3COO]-	645.33068	248.2
[M+Na-2H]-	607.29150	242.1
[M]+	586.31628	248.7
[M]-	586.31738	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.32411

246.0

[M+Na]+

609.30605

248.1

[M-H]-

585.30955

257.4

[M+NH4]+

604.35065

238.8

[M+K]+

625.27999

243.4

[M+H-H2O]+

569.31409

223.2

[M+HCOO]-

631.31503

256.4

[M+CH3COO]-

645.33068

248.2

[M+Na-2H]-

607.29150

242.1

[M]+

586.31628

248.7

[M]-

586.31738

248.7

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

Vevorisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe