PubChemLite - 2728667-27-2 (C29H29N9O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC2=NC=NC3=CN=C(N=C32)N4CCC(CC4)NC(=O)C=C)OC5=CC6=C(C=C5)N(C=N6)C

InChI

InChI=1S/C29H29N9O2/c1-4-26(39)34-19-9-11-38(12-10-19)29-30-15-23-27(36-29)28(32-16-31-23)35-20-5-8-25(18(2)13-20)40-21-6-7-24-22(14-21)33-17-37(24)3/h4-8,13-17,19H,1,9-12H2,2-3H3,(H,34,39)(H,31,32,35)

InChIKey

YSGNGFPNTLERCR-UHFFFAOYSA-N

Compound name

N-[1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]prop-2-enamide

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]+	536.25173	230.4
[M+Na]+	558.23367	236.9
[M-H]-	534.23717	236.2
[M+NH4]+	553.27827	228.3
[M+K]+	574.20761	226.7
[M+H-H2O]+	518.24171	214.7
[M+HCOO]-	580.24265	240.7
[M+CH3COO]-	594.25830	234.2
[M+Na-2H]-	556.21912	232.0
[M]+	535.24390	229.8
[M]-	535.24500	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.25173

230.4

[M+Na]+

558.23367

236.9

[M-H]-

534.23717

236.2

[M+NH4]+

553.27827

228.3

[M+K]+

574.20761

226.7

[M+H-H2O]+

518.24171

214.7

[M+HCOO]-

580.24265

240.7

[M+CH3COO]-

594.25830

234.2

[M+Na-2H]-

556.21912

232.0

[M]+

535.24390

229.8

[M]-

535.24500

229.8

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

2728667-27-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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