PubChemLite - 102367-57-7 (C25H35N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)CN(CC(C)C)CC(CC1=NC2=C(N1)C(=O)N(C(=O)N2C)C)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C25H35N5O4/c1-16(2)13-30(14-17(3)4)15-19(34-24(32)18-10-8-7-9-11-18)12-20-26-21-22(27-20)28(5)25(33)29(6)23(21)31/h7-11,16-17,19H,12-15H2,1-6H3,(H,26,27)

InChIKey

QLXJTYNDIMITEA-UHFFFAOYSA-N

Compound name

[1-[bis(2-methylpropyl)amino]-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propan-2-yl] benzoate

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]+	470.27618	215.3
[M+Na]+	492.25812	221.2
[M-H]-	468.26162	218.4
[M+NH4]+	487.30272	220.5
[M+K]+	508.23206	217.3
[M+H-H2O]+	452.26616	204.6
[M+HCOO]-	514.26710	229.7
[M+CH3COO]-	528.28275	243.3
[M+Na-2H]-	490.24357	211.1
[M]+	469.26835	222.8
[M]-	469.26945	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.27618

215.3

[M+Na]+

492.25812

221.2

[M-H]-

468.26162

218.4

[M+NH4]+

487.30272

220.5

[M+K]+

508.23206

217.3

[M+H-H2O]+

452.26616

204.6

[M+HCOO]-

514.26710

229.7

[M+CH3COO]-

528.28275

243.3

[M+Na-2H]-

490.24357

211.1

[M]+

469.26835

222.8

[M]-

469.26945

222.8

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

102367-57-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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