PubChemLite - 7-methyl-gtp(1+) (C11H19N5O14P3)

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

InChI

InChI=1S/C11H18N5O14P3/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/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p+1/t4-,6-,7-,10-/m1/s1

InChIKey

DKVRNHPCAOHRSI-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]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]+	539.02144	199.8
[M+Na]+	561.00338	206.7
[M-H]-	537.00688	194.5
[M+NH4]+	556.04798	200.9
[M+K]+	576.97732	202.6
[M+H-H2O]+	521.01142	187.5
[M+HCOO]-	583.01236	203.5
[M+CH3COO]-	597.02801	227.2
[M+Na-2H]-	558.98883	196.3
[M]+	538.01361	202.4
[M]-	538.01471	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.02144

199.8

[M+Na]+

561.00338

206.7

[M-H]-

537.00688

194.5

[M+NH4]+

556.04798

200.9

[M+K]+

576.97732

202.6

[M+H-H2O]+

521.01142

187.5

[M+HCOO]-

583.01236

203.5

[M+CH3COO]-

597.02801

227.2

[M+Na-2H]-

558.98883

196.3

[M]+

538.01361

202.4

[M]-

538.01471

202.4

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

7-methyl-gtp(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe