PubChemLite - Azt-p-dda (C20H25N10O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OC[C@H]3CC[C@H](O3)N4C=NC5=C(N=CN=C54)N)N=[N+]=[N-]

InChI

InChI=1S/C20H25N10O8P/c1-10-5-29(20(32)26-19(10)31)15-4-12(27-28-22)13(38-15)7-36-39(33,34)35-6-11-2-3-14(37-11)30-9-25-16-17(21)23-8-24-18(16)30/h5,8-9,11-15H,2-4,6-7H2,1H3,(H,33,34)(H2,21,23,24)(H,26,31,32)/t11-,12+,13-,14+,15-/m1/s1

InChIKey

VWGBUXWULYJCCJ-QKGCVVFFSA-N

Compound name

[(2R,5S)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 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]+	565.16668	215.8
[M+Na]+	587.14862	220.5
[M-H]-	563.15212	208.9
[M+NH4]+	582.19322	217.2
[M+K]+	603.12256	221.6
[M+H-H2O]+	547.15666	202.4
[M+HCOO]-	609.15760	219.1
[M+CH3COO]-	623.17325	250.0
[M+Na-2H]-	585.13407	221.0
[M]+	564.15885	236.2
[M]-	564.15995	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.16668

215.8

[M+Na]+

587.14862

220.5

[M-H]-

563.15212

208.9

[M+NH4]+

582.19322

217.2

[M+K]+

603.12256

221.6

[M+H-H2O]+

547.15666

202.4

[M+HCOO]-

609.15760

219.1

[M+CH3COO]-

623.17325

250.0

[M+Na-2H]-

585.13407

221.0

[M]+

564.15885

236.2

[M]-

564.15995

236.2

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

Azt-p-dda

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe