PubChemLite - Schembl5415043 (C28H30N6O2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=CC=CN3C2=NC(=C3C4=NC(=NC=C4)NC5CCCC5)C6=CC(=CC=C6)C(=O)O

InChI

InChI=1S/C28H30N6O2/c35-27(36)19-8-5-7-18(17-19)24-25(22-14-15-29-28(32-22)31-21-11-3-4-12-21)34-16-6-13-23(26(34)33-24)30-20-9-1-2-10-20/h5-8,13-17,20-21,30H,1-4,9-12H2,(H,35,36)(H,29,31,32)

InChIKey

XYSGNRYFSMZFMA-UHFFFAOYSA-N

Compound name

3-[8-(cyclopentylamino)-3-[2-(cyclopentylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzoic acid

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]+	483.25028	205.2
[M+Na]+	505.23222	208.4
[M-H]-	481.23572	216.6
[M+NH4]+	500.27682	211.2
[M+K]+	521.20616	201.6
[M+H-H2O]+	465.24026	193.5
[M+HCOO]-	527.24120	221.4
[M+CH3COO]-	541.25685	211.8
[M+Na-2H]-	503.21767	201.2
[M]+	482.24245	201.5
[M]-	482.24355	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.25028

205.2

[M+Na]+

505.23222

208.4

[M-H]-

481.23572

216.6

[M+NH4]+

500.27682

211.2

[M+K]+

521.20616

201.6

[M+H-H2O]+

465.24026

193.5

[M+HCOO]-

527.24120

221.4

[M+CH3COO]-

541.25685

211.8

[M+Na-2H]-

503.21767

201.2

[M]+

482.24245

201.5

[M]-

482.24355

201.5

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

Schembl5415043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe