151451-10-4 (C27H35N5O3)

Structural Information

Molecular Formula

SMILES

CCCN1C(=O)C2=C(N=C(N2)C3CCCC3)N(C1=O)CCC4=CC=C(C=C4)NC(=O)C5CCCC5

InChI

InChI=1S/C27H35N5O3/c1-2-16-32-26(34)22-24(30-23(29-22)19-7-3-4-8-19)31(27(32)35)17-15-18-11-13-21(14-12-18)28-25(33)20-9-5-6-10-20/h11-14,19-20H,2-10,15-17H2,1H3,(H,28,33)(H,29,30)

InChIKey

JQZBHASHUOCKKJ-UHFFFAOYSA-N

Compound name

N-[4-[2-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)ethyl]phenyl]cyclopentanecarboxamide

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]+	478.281276	214.4
[M+Na]+	500.263218	218.9
[M-H]-	476.266724	222.7
[M+NH4]+	495.307823	221.7
[M+K]+	516.237158	212.0
[M+H-H2O]+	460.271260	203.7
[M+HCOO]-	522.272201	229.0
[M+CH3COO]-	536.287851	220.9
[M+Na-2H]-	498.248666	206.6
[M]+	477.27345142	213.3
[M]-	477.27454858	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.281276

214.4

[M+Na]+

500.263218

218.9

[M-H]-

476.266724

222.7

[M+NH4]+

495.307823

221.7

[M+K]+

516.237158

212.0

[M+H-H2O]+

460.271260

203.7

[M+HCOO]-

522.272201

229.0

[M+CH3COO]-

536.287851

220.9

[M+Na-2H]-

498.248666

206.6

[M]+

477.27345142

213.3

[M]-

477.27454858

213.3

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

151451-10-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe