PubChemLite - Remdesivir triphosphate (C12H16N5O13P3)

Structural Information

Molecular Formula

SMILES

C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)C#N)N

InChI

InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1

InChIKey

DFVPCNAMNAPBCX-LTGWCKQJSA-N

Compound name

[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-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]+	532.00298	216.2
[M+Na]+	553.98492	220.2
[M-H]-	529.98842	207.7
[M+NH4]+	549.02952	214.9
[M+K]+	569.95886	216.6
[M+H-H2O]+	513.99296	201.6
[M+HCOO]-	575.99390	217.2
[M+CH3COO]-	590.00955	239.8
[M+Na-2H]-	551.97037	212.5
[M]+	530.99515	207.9
[M]-	530.99625	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.00298

216.2

[M+Na]+

553.98492

220.2

[M-H]-

529.98842

207.7

[M+NH4]+

549.02952

214.9

[M+K]+

569.95886

216.6

[M+H-H2O]+

513.99296

201.6

[M+HCOO]-

575.99390

217.2

[M+CH3COO]-

590.00955

239.8

[M+Na-2H]-

551.97037

212.5

[M]+

530.99515

207.9

[M]-

530.99625

207.9

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

Remdesivir triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe