PubChemLite - Etv-tp (C12H18N5O12P3)

Structural Information

Molecular Formula

SMILES

C=C1[C@H](C[C@@H]([C@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N2C=NC3=C2N=C(NC3=O)N

InChI

InChI=1S/C12H18N5O12P3/c1-5-6(3-27-31(23,24)29-32(25,26)28-30(20,21)22)8(18)2-7(5)17-4-14-9-10(17)15-12(13)16-11(9)19/h4,6-8,18H,1-3H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8-/m0/s1

InChIKey

YMBBDUCQYPKKJK-FXQIFTODSA-N

Compound name

[[(1R,3S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-hydroxy-2-methylidenecyclopentyl]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]+	518.02378	196.8
[M+Na]+	540.00572	202.9
[M-H]-	516.00922	191.7
[M+NH4]+	535.05032	196.6
[M+K]+	555.97966	197.5
[M+H-H2O]+	500.01376	180.2
[M+HCOO]-	562.01470	199.4
[M+CH3COO]-	576.03035	232.1
[M+Na-2H]-	537.99117	188.9
[M]+	517.01595	187.8
[M]-	517.01705	187.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.02378

196.8

[M+Na]+

540.00572

202.9

[M-H]-

516.00922

191.7

[M+NH4]+

535.05032

196.6

[M+K]+

555.97966

197.5

[M+H-H2O]+

500.01376

180.2

[M+HCOO]-

562.01470

199.4

[M+CH3COO]-

576.03035

232.1

[M+Na-2H]-

537.99117

188.9

[M]+

517.01595

187.8

[M]-

517.01705

187.8

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

Etv-tp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe