3'-amino-3'-deoxythimidine glucuronide (C16H23N3O10)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)C(=O)O)O)N

InChI

InChI=1S/C16H23N3O10/c1-5-3-19(16(26)18-13(5)22)8-2-6(17)7(28-8)4-27-11-9(20)12(14(23)24)29-15(25)10(11)21/h3,6-12,15,20-21,25H,2,4,17H2,1H3,(H,23,24)(H,18,22,26)/t6?,7?,8?,9-,10+,11-,12-,15?/m0/s1

InChIKey

RDVUSEMLHAXQRK-SMNQMHOSSA-N

Compound name

(2S,3S,4S,5R)-4-[[3-amino-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3,5,6-trihydroxyoxane-2-carboxylic acid

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]+	418.145616	194.0
[M+Na]+	440.127558	199.1
[M-H]-	416.131064	196.5
[M+NH4]+	435.172163	196.6
[M+K]+	456.101498	198.5
[M+H-H2O]+	400.135600	186.0
[M+HCOO]-	462.136541	201.7
[M+CH3COO]-	476.152191	221.3
[M+Na-2H]-	438.113006	188.5
[M]+	417.13779142	192.1
[M]-	417.13888858	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.145616

194.0

[M+Na]+

440.127558

199.1

[M-H]-

416.131064

196.5

[M+NH4]+

435.172163

196.6

[M+K]+

456.101498

198.5

[M+H-H2O]+

400.135600

186.0

[M+HCOO]-

462.136541

201.7

[M+CH3COO]-

476.152191

221.3

[M+Na-2H]-

438.113006

188.5

[M]+

417.13779142

192.1

[M]-

417.13888858

192.1

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

3'-amino-3'-deoxythimidine glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe