PubChemLite - Nsc709899 (C30H27N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(N2C(=O)C3=C(N=C2N1)N(C=N3)COCCO)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C30H27N5O3/c1-21-26(35-28(37)25-27(33-29(35)32-21)34(19-31-25)20-38-18-17-36)30(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19,36H,17-18,20H2,1H3,(H,32,33)

InChIKey

IQLJCVXFXBXDNH-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethoxymethyl)-6-methyl-7-trityl-5H-imidazo[1,2-a]purin-9-one

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]+	506.21868	222.6
[M+Na]+	528.20062	231.4
[M-H]-	504.20412	230.1
[M+NH4]+	523.24522	225.7
[M+K]+	544.17456	222.0
[M+H-H2O]+	488.20866	210.1
[M+HCOO]-	550.20960	236.1
[M+CH3COO]-	564.22525	229.0
[M+Na-2H]-	526.18607	224.7
[M]+	505.21085	226.6
[M]-	505.21195	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.21868

222.6

[M+Na]+

528.20062

231.4

[M-H]-

504.20412

230.1

[M+NH4]+

523.24522

225.7

[M+K]+

544.17456

222.0

[M+H-H2O]+

488.20866

210.1

[M+HCOO]-

550.20960

236.1

[M+CH3COO]-

564.22525

229.0

[M+Na-2H]-

526.18607

224.7

[M]+

505.21085

226.6

[M]-

505.21195

226.6

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

Nsc709899

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe