PubChemLite - (2s,3s,4s,5r)-6-[[(2s)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (C16H21N5O10)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)C2CC([C@H](O2)COC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=[N+]=[N-]

InChI

InChI=1S/C16H21N5O10/c1-5-3-21(16(28)18-13(5)25)8-2-6(19-20-17)7(30-8)4-29-15-11(24)9(22)10(23)12(31-15)14(26)27/h3,6-12,15,22-24H,2,4H2,1H3,(H,26,27)(H,18,25,28)/t6?,7-,8?,9+,10+,11-,12+,15?/m1/s1

InChIKey

NFXAJWJJNLWLOV-OTQDERTISA-N

Compound name

(2S,3S,4S,5R)-6-[[(2S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3,4,5-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]+	444.13613	197.9
[M+Na]+	466.11807	201.3
[M-H]-	442.12157	203.3
[M+NH4]+	461.16267	199.6
[M+K]+	482.09201	195.7
[M+H-H2O]+	426.12611	193.1
[M+HCOO]-	488.12705	211.7
[M+CH3COO]-	502.14270	223.9
[M+Na-2H]-	464.10352	199.5
[M]+	443.12830	194.4
[M]-	443.12940	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.13613

197.9

[M+Na]+

466.11807

201.3

[M-H]-

442.12157

203.3

[M+NH4]+

461.16267

199.6

[M+K]+

482.09201

195.7

[M+H-H2O]+

426.12611

193.1

[M+HCOO]-

488.12705

211.7

[M+CH3COO]-

502.14270

223.9

[M+Na-2H]-

464.10352

199.5

[M]+

443.12830

194.4

[M]-

443.12940

194.4

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

(2s,3s,4s,5r)-6-[[(2s)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe