PubChemLite - 3'-azido-3'-deoxythymidine-5'-yl dibenzyl phosphate (C24H26N5O7P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCC3=CC=CC=C3)OCC4=CC=CC=C4)N=[N+]=[N-]

InChI

InChI=1S/C24H26N5O7P/c1-17-13-29(24(31)26-23(17)30)22-12-20(27-28-25)21(36-22)16-35-37(32,33-14-18-8-4-2-5-9-18)34-15-19-10-6-3-7-11-19/h2-11,13,20-22H,12,14-16H2,1H3,(H,26,30,31)/t20-,21+,22+/m0/s1

InChIKey

KXXGGPJRTHVVEF-BHDDXSALSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dibenzyl 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]+	528.16428	218.6
[M+Na]+	550.14622	220.2
[M-H]-	526.14972	229.3
[M+NH4]+	545.19082	219.9
[M+K]+	566.12016	213.4
[M+H-H2O]+	510.15426	207.4
[M+HCOO]-	572.15520	245.5
[M+CH3COO]-	586.17085	243.2
[M+Na-2H]-	548.13167	223.2
[M]+	527.15645	219.3
[M]-	527.15755	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.16428

218.6

[M+Na]+

550.14622

220.2

[M-H]-

526.14972

229.3

[M+NH4]+

545.19082

219.9

[M+K]+

566.12016

213.4

[M+H-H2O]+

510.15426

207.4

[M+HCOO]-

572.15520

245.5

[M+CH3COO]-

586.17085

243.2

[M+Na-2H]-

548.13167

223.2

[M]+

527.15645

219.3

[M]-

527.15755

219.3

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

3'-azido-3'-deoxythymidine-5'-yl dibenzyl phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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