PubChemLite - 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]+	418.14562	194.0
[M+Na]+	440.12756	199.1
[M-H]-	416.13106	196.5
[M+NH4]+	435.17216	196.6
[M+K]+	456.10150	198.5
[M+H-H2O]+	400.13560	186.0
[M+HCOO]-	462.13654	201.7
[M+CH3COO]-	476.15219	221.3
[M+Na-2H]-	438.11301	188.5
[M]+	417.13779	192.1
[M]-	417.13889	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.14562

194.0

[M+Na]+

440.12756

199.1

[M-H]-

416.13106

196.5

[M+NH4]+

435.17216

196.6

[M+K]+

456.10150

198.5

[M+H-H2O]+

400.13560

186.0

[M+HCOO]-

462.13654

201.7

[M+CH3COO]-

476.15219

221.3

[M+Na-2H]-

438.11301

188.5

[M]+

417.13779

192.1

[M]-

417.13889

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

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