PubChemLite - N-benzoyl-2'-deoxycytidine 3'-benzoate (C23H21N3O6)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)CO)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H21N3O6/c27-14-18-17(32-22(29)16-9-5-2-6-10-16)13-20(31-18)26-12-11-19(25-23(26)30)24-21(28)15-7-3-1-4-8-15/h1-12,17-18,20,27H,13-14H2,(H,24,25,28,30)/t17-,18+,20+/m0/s1

InChIKey

FRCSORXRCWKCJL-NLWGTHIKSA-N

Compound name

[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate

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]+	436.15032	199.8
[M+Na]+	458.13226	204.2
[M-H]-	434.13576	209.5
[M+NH4]+	453.17686	204.6
[M+K]+	474.10620	201.3
[M+H-H2O]+	418.14030	188.4
[M+HCOO]-	480.14124	217.0
[M+CH3COO]-	494.15689	226.0
[M+Na-2H]-	456.11771	199.3
[M]+	435.14249	200.2
[M]-	435.14359	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.15032

199.8

[M+Na]+

458.13226

204.2

[M-H]-

434.13576

209.5

[M+NH4]+

453.17686

204.6

[M+K]+

474.10620

201.3

[M+H-H2O]+

418.14030

188.4

[M+HCOO]-

480.14124

217.0

[M+CH3COO]-

494.15689

226.0

[M+Na-2H]-

456.11771

199.3

[M]+

435.14249

200.2

[M]-

435.14359

200.2

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

N-benzoyl-2'-deoxycytidine 3'-benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe