PubChemLite - 264622-53-9 (C27H29N5O5)

Structural Information

Molecular Formula

SMILES

CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C(=O)C

InChI

InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)

InChIKey

ZKUCFFYOQOJLGT-UHFFFAOYSA-N

Compound name

N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

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]+	504.22414	223.2
[M+Na]+	526.20608	231.2
[M-H]-	502.20958	228.7
[M+NH4]+	521.25068	226.0
[M+K]+	542.18002	224.3
[M+H-H2O]+	486.21412	211.0
[M+HCOO]-	548.21506	239.4
[M+CH3COO]-	562.23071	244.8
[M+Na-2H]-	524.19153	221.5
[M]+	503.21631	229.7
[M]-	503.21741	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.22414

223.2

[M+Na]+

526.20608

231.2

[M-H]-

502.20958

228.7

[M+NH4]+

521.25068

226.0

[M+K]+

542.18002

224.3

[M+H-H2O]+

486.21412

211.0

[M+HCOO]-

548.21506

239.4

[M+CH3COO]-

562.23071

244.8

[M+Na-2H]-

524.19153

221.5

[M]+

503.21631

229.7

[M]-

503.21741

229.7

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

264622-53-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe