PubChemLite - Chembl390669 (C30H34N6O)

Structural Information

Molecular Formula

SMILES

C=CCOC1=CC=C(C=C1)C2=C(N3C=CC=C(C3=N2)NC4CCCC4)C5=NC(=NC=C5)NC6CCCC6

InChI

InChI=1S/C30H34N6O/c1-2-20-37-24-15-13-21(14-16-24)27-28(25-17-18-31-30(34-25)33-23-10-5-6-11-23)36-19-7-12-26(29(36)35-27)32-22-8-3-4-9-22/h2,7,12-19,22-23,32H,1,3-6,8-11,20H2,(H,31,33,34)

InChIKey

YMMFCUPZHSLJIM-UHFFFAOYSA-N

Compound name

N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-(4-prop-2-enoxyphenyl)imidazo[1,2-a]pyridin-8-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]+	495.28670	212.2
[M+Na]+	517.26864	215.6
[M-H]-	493.27214	224.1
[M+NH4]+	512.31324	218.4
[M+K]+	533.24258	207.5
[M+H-H2O]+	477.27668	199.2
[M+HCOO]-	539.27762	229.8
[M+CH3COO]-	553.29327	218.6
[M+Na-2H]-	515.25409	207.8
[M]+	494.27887	209.7
[M]-	494.27997	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.28670

212.2

[M+Na]+

517.26864

215.6

[M-H]-

493.27214

224.1

[M+NH4]+

512.31324

218.4

[M+K]+

533.24258

207.5

[M+H-H2O]+

477.27668

199.2

[M+HCOO]-

539.27762

229.8

[M+CH3COO]-

553.29327

218.6

[M+Na-2H]-

515.25409

207.8

[M]+

494.27887

209.7

[M]-

494.27997

209.7

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

Chembl390669

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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