PubChemLite - Azt-p(cye)-ddi (C23H27N10O9P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COP(=O)(OCCC#N)OC[C@H]3CC[C@H](O3)N4C=NC5=C4N=CNC5=O)N=[N+]=[N-]

InChI

InChI=1S/C23H27N10O9P/c1-13-8-32(23(36)29-21(13)34)18-7-15(30-31-25)16(42-18)10-40-43(37,38-6-2-5-24)39-9-14-3-4-17(41-14)33-12-28-19-20(33)26-11-27-22(19)35/h8,11-12,14-18H,2-4,6-7,9-10H2,1H3,(H,26,27,35)(H,29,34,36)/t14-,15?,16-,17+,18-,43?/m1/s1

InChIKey

IRDRTUGDIVHHRT-YTMNGRHUSA-N

Compound name

[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl [(2R,5S)-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 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]+	619.17728	241.8
[M+Na]+	641.15922	244.7
[M-H]-	617.16272	230.0
[M+NH4]+	636.20382	240.9
[M+K]+	657.13316	243.4
[M+H-H2O]+	601.16726	227.6
[M+HCOO]-	663.16820	242.3
[M+CH3COO]-	677.18385	260.1
[M+Na-2H]-	639.14467	243.7
[M]+	618.16945	257.3
[M]-	618.17055	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.17728

241.8

[M+Na]+

641.15922

244.7

[M-H]-

617.16272

230.0

[M+NH4]+

636.20382

240.9

[M+K]+

657.13316

243.4

[M+H-H2O]+

601.16726

227.6

[M+HCOO]-

663.16820

242.3

[M+CH3COO]-

677.18385

260.1

[M+Na-2H]-

639.14467

243.7

[M]+

618.16945

257.3

[M]-

618.17055

257.3

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

Azt-p(cye)-ddi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe