PubChemLite - 7-methyl-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate) (C11H20N5O14P3)

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)OP(=O)(O)O)O)O

InChI

InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1

InChIKey

BUJQMJUTTBGELS-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]methoxy-hydroxyphosphoryl] 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]+	540.02928	201.8
[M+Na]+	562.01122	205.4
[M-H]-	538.01472	195.9
[M+NH4]+	557.05582	200.8
[M+K]+	577.98516	203.0
[M+H-H2O]+	522.01926	188.0
[M+HCOO]-	584.02020	203.5
[M+CH3COO]-	598.03585	237.0
[M+Na-2H]-	559.99667	195.6
[M]+	539.02145	188.5
[M]-	539.02255	188.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.02928

201.8

[M+Na]+

562.01122

205.4

[M-H]-

538.01472

195.9

[M+NH4]+

557.05582

200.8

[M+K]+

577.98516

203.0

[M+H-H2O]+

522.01926

188.0

[M+HCOO]-

584.02020

203.5

[M+CH3COO]-

598.03585

237.0

[M+Na-2H]-

559.99667

195.6

[M]+

539.02145

188.5

[M]-

539.02255

188.5

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

7-methyl-7,8-dihydroguanosine 5'-(tetrahydrogen triphosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe