PubChemLite - Chembl146000 (C23H20N6O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC(=O)NC2=CC=C(C=C2)C3=CN4C(=O)C5=C(N=C4N3)N(C=N5)COCCO

InChI

InChI=1S/C23H20N6O5/c30-10-11-33-14-28-13-24-19-20(28)27-22-26-18(12-29(22)21(19)31)15-6-8-16(9-7-15)25-23(32)34-17-4-2-1-3-5-17/h1-9,12-13,30H,10-11,14H2,(H,25,32)(H,26,27)

InChIKey

MLFASKCVCOPJAO-UHFFFAOYSA-N

Compound name

phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate

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]+	461.15678	202.1
[M+Na]+	483.13872	211.3
[M-H]-	459.14222	207.4
[M+NH4]+	478.18332	207.3
[M+K]+	499.11266	204.8
[M+H-H2O]+	443.14676	191.0
[M+HCOO]-	505.14770	219.7
[M+CH3COO]-	519.16335	210.1
[M+Na-2H]-	481.12417	205.7
[M]+	460.14895	208.4
[M]-	460.15005	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.15678

202.1

[M+Na]+

483.13872

211.3

[M-H]-

459.14222

207.4

[M+NH4]+

478.18332

207.3

[M+K]+

499.11266

204.8

[M+H-H2O]+

443.14676

191.0

[M+HCOO]-

505.14770

219.7

[M+CH3COO]-

519.16335

210.1

[M+Na-2H]-

481.12417

205.7

[M]+

460.14895

208.4

[M]-

460.15005

208.4

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

Chembl146000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe