PubChemLite - N(2)-carboxymethylguanosine (C12H15N5O7)

Structural Information

Molecular Formula

SMILES

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)NCC(=O)O

InChI

InChI=1S/C12H15N5O7/c18-2-4-7(21)8(22)11(24-4)17-3-14-6-9(17)15-12(16-10(6)23)13-1-5(19)20/h3-4,7-8,11,18,21-22H,1-2H2,(H,19,20)(H2,13,15,16,23)/t4-,7-,8-,11-/m1/s1

InChIKey

YSAOPASVXKYEFD-TZQXKBMNSA-N

Compound name

2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetic acid

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]+	342.10442	172.2
[M+Na]+	364.08636	180.5
[M-H]-	340.08986	171.1
[M+NH4]+	359.13096	179.9
[M+K]+	380.06030	177.5
[M+H-H2O]+	324.09440	164.9
[M+HCOO]-	386.09534	184.8
[M+CH3COO]-	400.11099	202.8
[M+Na-2H]-	362.07181	172.1
[M]+	341.09659	172.9
[M]-	341.09769	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.10442

172.2

[M+Na]+

364.08636

180.5

[M-H]-

340.08986

171.1

[M+NH4]+

359.13096

179.9

[M+K]+

380.06030

177.5

[M+H-H2O]+

324.09440

164.9

[M+HCOO]-

386.09534

184.8

[M+CH3COO]-

400.11099

202.8

[M+Na-2H]-

362.07181

172.1

[M]+

341.09659

172.9

[M]-

341.09769

172.9

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

N(2)-carboxymethylguanosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe