PubChemLite - Carbovir triphosphate (C11H16N5O11P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H16N5O11P3/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1-2,5-7H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1

InChIKey

CQCAEOCIDCCJDQ-RQJHMYQMSA-N

Compound name

[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-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]+	488.01320	191.7
[M+Na]+	509.99514	198.5
[M-H]-	485.99864	186.6
[M+NH4]+	505.03974	191.8
[M+K]+	525.96908	192.8
[M+H-H2O]+	470.00318	179.3
[M+HCOO]-	532.00412	194.6
[M+CH3COO]-	546.01977	225.7
[M+Na-2H]-	507.98059	182.6
[M]+	487.00537	184.4
[M]-	487.00647	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.01320

191.7

[M+Na]+

509.99514

198.5

[M-H]-

485.99864

186.6

[M+NH4]+

505.03974

191.8

[M+K]+

525.96908

192.8

[M+H-H2O]+

470.00318

179.3

[M+HCOO]-

532.00412

194.6

[M+CH3COO]-

546.01977

225.7

[M+Na-2H]-

507.98059

182.6

[M]+

487.00537

184.4

[M]-

487.00647

184.4

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

Carbovir triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe