PubChemLite - 5-propenyl-dutp (C12H19N2O14P3)

Structural Information

Molecular Formula

SMILES

C/C=C/C1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C12H19N2O14P3/c1-2-3-7-5-14(12(17)13-11(7)16)10-4-8(15)9(26-10)6-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-3,5,8-10,15H,4,6H2,1H3,(H,21,22)(H,23,24)(H,13,16,17)(H2,18,19,20)/b3-2+/t8?,9-,10-/m1/s1

InChIKey

CAXWPNQGBOGSQH-KDSGSHRDSA-N

Compound name

[[(2R,5R)-5-[2,4-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]-3-hydroxyoxolan-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]+	509.01218	191.1
[M+Na]+	530.99412	195.5
[M-H]-	506.99762	188.5
[M+NH4]+	526.03872	197.0
[M+K]+	546.96806	188.8
[M+H-H2O]+	491.00216	177.6
[M+HCOO]-	553.00310	222.4
[M+CH3COO]-	567.01875	226.1
[M+Na-2H]-	528.97957	192.9
[M]+	508.00435	178.9
[M]-	508.00545	178.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.01218

191.1

[M+Na]+

530.99412

195.5

[M-H]-

506.99762

188.5

[M+NH4]+

526.03872

197.0

[M+K]+

546.96806

188.8

[M+H-H2O]+

491.00216

177.6

[M+HCOO]-

553.00310

222.4

[M+CH3COO]-

567.01875

226.1

[M+Na-2H]-

528.97957

192.9

[M]+

508.00435

178.9

[M]-

508.00545

178.9

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

5-propenyl-dutp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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