PubChemLite - 1-[2,3,5,6-tetra-o-acetyl-3-c-ethynyl-.beta.-d-allo-hexofuranosyl]cytosine (C20H23N3O10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@H]([C@@H]1[C@@]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)OC(=O)C)(C#C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C20H23N3O10/c1-6-20(33-13(5)27)16(14(30-11(3)25)9-29-10(2)24)32-18(17(20)31-12(4)26)23-8-7-15(21)22-19(23)28/h1,7-8,14,16-18H,9H2,2-5H3,(H2,21,22,28)/t14-,16-,17+,18-,20-/m1/s1

InChIKey

UNSQDBBTSLLVCA-UVNCQSPWSA-N

Compound name

[(2R)-2-acetyloxy-2-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-ethynyloxolan-2-yl]ethyl] acetate

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]+	466.14562	195.3
[M+Na]+	488.12756	202.1
[M-H]-	464.13106	197.0
[M+NH4]+	483.17216	200.8
[M+K]+	504.10150	202.9
[M+H-H2O]+	448.13560	181.6
[M+HCOO]-	510.13654	204.9
[M+CH3COO]-	524.15219	237.5
[M+Na-2H]-	486.11301	190.3
[M]+	465.13779	196.7
[M]-	465.13889	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.14562

195.3

[M+Na]+

488.12756

202.1

[M-H]-

464.13106

197.0

[M+NH4]+

483.17216

200.8

[M+K]+

504.10150

202.9

[M+H-H2O]+

448.13560

181.6

[M+HCOO]-

510.13654

204.9

[M+CH3COO]-

524.15219

237.5

[M+Na-2H]-

486.11301

190.3

[M]+

465.13779

196.7

[M]-

465.13889

196.7

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

1-[2,3,5,6-tetra-o-acetyl-3-c-ethynyl-.beta.-d-allo-hexofuranosyl]cytosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe