PubChemLite - Pki-402 (C29H34N10O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C(=NC(=N2)C3=CC=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(=O)N5CCN(CC5)C)N6CCOCC6)N=N1

InChI

InChI=1S/C29H34N10O3/c1-3-39-27-24(34-35-39)26(37-16-18-42-19-17-37)32-25(33-27)20-4-8-22(9-5-20)30-29(41)31-23-10-6-21(7-11-23)28(40)38-14-12-36(2)13-15-38/h4-11H,3,12-19H2,1-2H3,(H2,30,31,41)

InChIKey

ZAXFYGBKZSQBIV-UHFFFAOYSA-N

Compound name

1-[4-(3-ethyl-7-morpholin-4-yltriazolo[4,5-d]pyrimidin-5-yl)phenyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea

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]+	571.28884	234.6
[M+Na]+	593.27078	237.3
[M-H]-	569.27428	240.8
[M+NH4]+	588.31538	226.8
[M+K]+	609.24472	229.4
[M+H-H2O]+	553.27882	218.0
[M+HCOO]-	615.27976	239.4
[M+CH3COO]-	629.29541	236.1
[M+Na-2H]-	591.25623	232.7
[M]+	570.28101	230.0
[M]-	570.28211	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.28884

234.6

[M+Na]+

593.27078

237.3

[M-H]-

569.27428

240.8

[M+NH4]+

588.31538

226.8

[M+K]+

609.24472

229.4

[M+H-H2O]+

553.27882

218.0

[M+HCOO]-

615.27976

239.4

[M+CH3COO]-

629.29541

236.1

[M+Na-2H]-

591.25623

232.7

[M]+

570.28101

230.0

[M]-

570.28211

230.0

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

Pki-402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe