PubChemLite - 117626-80-9 (C13H17N2O9P)

Structural Information

Molecular Formula

SMILES

C=CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(CC(=O)O)O)O

InChI

InChI=1S/C13H17N2O9P/c1-2-7-4-15(13(20)14-12(7)19)10-3-8(16)9(24-10)5-23-25(21,22)6-11(17)18/h2,4,8-10,16H,1,3,5-6H2,(H,17,18)(H,21,22)(H,14,19,20)/t8-,9+,10+/m0/s1

InChIKey

SBGFTEXUCNYCBX-IVZWLZJFSA-N

Compound name

2-[[(2R,3S,5R)-5-(5-ethenyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]acetic 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]+	377.07445	178.0
[M+Na]+	399.05639	184.0
[M-H]-	375.05989	176.9
[M+NH4]+	394.10099	185.0
[M+K]+	415.03033	182.7
[M+H-H2O]+	359.06443	168.8
[M+HCOO]-	421.06537	195.6
[M+CH3COO]-	435.08102	207.0
[M+Na-2H]-	397.04184	175.6
[M]+	376.06662	179.7
[M]-	376.06772	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.07445

178.0

[M+Na]+

399.05639

184.0

[M-H]-

375.05989

176.9

[M+NH4]+

394.10099

185.0

[M+K]+

415.03033

182.7

[M+H-H2O]+

359.06443

168.8

[M+HCOO]-

421.06537

195.6

[M+CH3COO]-

435.08102

207.0

[M+Na-2H]-

397.04184

175.6

[M]+

376.06662

179.7

[M]-

376.06772

179.7

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

117626-80-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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