PubChemLite - Methylene-az-ddtdp (C11H17N5O9P2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(CP(=O)(O)O)O)N=[N+]=[N-]

InChI

InChI=1S/C11H17N5O9P2/c1-6-3-16(11(18)13-10(6)17)9-2-7(14-15-12)8(25-9)4-24-27(22,23)5-26(19,20)21/h3,7-9H,2,4-5H2,1H3,(H,22,23)(H,13,17,18)(H2,19,20,21)/t7-,8+,9+/m0/s1

InChIKey

DNHWKXJFBOJNEC-DJLDLDEBSA-N

Compound name

[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

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]+	426.05742	181.6
[M+Na]+	448.03936	185.0
[M-H]-	424.04286	182.8
[M+NH4]+	443.08396	200.1
[M+K]+	464.01330	180.7
[M+H-H2O]+	408.04740	173.9
[M+HCOO]-	470.04834	227.2
[M+CH3COO]-	484.06399	216.4
[M+Na-2H]-	446.02481	189.8
[M]+	425.04959	180.4
[M]-	425.05069	180.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.05742

181.6

[M+Na]+

448.03936

185.0

[M-H]-

424.04286

182.8

[M+NH4]+

443.08396

200.1

[M+K]+

464.01330

180.7

[M+H-H2O]+

408.04740

173.9

[M+HCOO]-

470.04834

227.2

[M+CH3COO]-

484.06399

216.4

[M+Na-2H]-

446.02481

189.8

[M]+

425.04959

180.4

[M]-

425.05069

180.4

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

Methylene-az-ddtdp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe