PubChemLite - 7-methyl-5'-guanylic acid (C11H17N5O8P)

Structural Information

Molecular Formula

SMILES

CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

InChI

InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p+1/t4-,6-,7-,10-/m1/s1

InChIKey

AOKQNZVJJXPUQA-KQYNXXCUSA-O

Compound name

[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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]+	379.08876	180.0
[M+Na]+	401.07070	187.3
[M-H]-	377.07420	178.0
[M+NH4]+	396.11530	186.1
[M+K]+	417.04464	180.4
[M+H-H2O]+	361.07874	173.7
[M+HCOO]-	423.07968	195.8
[M+CH3COO]-	437.09533	201.8
[M+Na-2H]-	399.05615	182.1
[M]+	378.08093	179.4
[M]-	378.08203	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.08876

180.0

[M+Na]+

401.07070

187.3

[M-H]-

377.07420

178.0

[M+NH4]+

396.11530

186.1

[M+K]+

417.04464

180.4

[M+H-H2O]+

361.07874

173.7

[M+HCOO]-

423.07968

195.8

[M+CH3COO]-

437.09533

201.8

[M+Na-2H]-

399.05615

182.1

[M]+

378.08093

179.4

[M]-

378.08203

179.4

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

7-methyl-5'-guanylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe