PubChemLite - 3'-azido-ddutp (C9H14N5O13P3)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]

InChI

InChI=1S/C9H14N5O13P3/c10-13-12-5-3-8(14-2-1-7(15)11-9(14)16)25-6(5)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,5-6,8H,3-4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1

InChIKey

CJGINCQDGMLDAF-SHYZEUOFSA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-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]+	493.98738	189.5
[M+Na]+	515.96932	193.8
[M-H]-	491.97282	219.3
[M+NH4]+	511.01392	213.1
[M+K]+	531.94326	190.4
[M+H-H2O]+	475.97736	177.5
[M+HCOO]-	537.97830	236.9
[M+CH3COO]-	551.99395	223.4
[M+Na-2H]-	513.95477	204.1
[M]+	492.97955	195.3
[M]-	492.98065	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.98738

189.5

[M+Na]+

515.96932

193.8

[M-H]-

491.97282

219.3

[M+NH4]+

511.01392

213.1

[M+K]+

531.94326

190.4

[M+H-H2O]+

475.97736

177.5

[M+HCOO]-

537.97830

236.9

[M+CH3COO]-

551.99395

223.4

[M+Na-2H]-

513.95477

204.1

[M]+

492.97955

195.3

[M]-

492.98065

195.3

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

3'-azido-ddutp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe