PubChemLite - 7n-methyl-8-hydroguanosine-5'-diphosphate (C11H19N5O11P2)

Structural Information

Molecular Formula

SMILES

CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

InChI

InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1

InChIKey

QQODJOAVWUWVHJ-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen 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]+	460.06291	195.0
[M+Na]+	482.04485	198.4
[M-H]-	458.04835	187.2
[M+NH4]+	477.08945	193.9
[M+K]+	498.01879	196.9
[M+H-H2O]+	442.05289	180.6
[M+HCOO]-	504.05383	196.6
[M+CH3COO]-	518.06948	223.9
[M+Na-2H]-	480.03030	190.6
[M]+	459.05508	186.3
[M]-	459.05618	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.06291

195.0

[M+Na]+

482.04485

198.4

[M-H]-

458.04835

187.2

[M+NH4]+

477.08945

193.9

[M+K]+

498.01879

196.9

[M+H-H2O]+

442.05289

180.6

[M+HCOO]-

504.05383

196.6

[M+CH3COO]-

518.06948

223.9

[M+Na-2H]-

480.03030

190.6

[M]+

459.05508

186.3

[M]-

459.05618

186.3

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

7n-methyl-8-hydroguanosine-5'-diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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