PubChemLite - 117627-22-2 (C12H17N2O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H17N2O9P/c1-6-3-14(12(19)13-11(6)18)9-2-7(15)8(23-9)4-22-24(20,21)5-10(16)17/h3,7-9,15H,2,4-5H2,1H3,(H,16,17)(H,20,21)(H,13,18,19)/t7-,8+,9+/m0/s1

InChIKey

ADOJKJZWANHDFS-DJLDLDEBSA-N

Compound name

2-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]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]+	365.07445	174.7
[M+Na]+	387.05639	180.9
[M-H]-	363.05989	173.8
[M+NH4]+	382.10099	182.3
[M+K]+	403.03033	180.4
[M+H-H2O]+	347.06443	165.6
[M+HCOO]-	409.06537	192.5
[M+CH3COO]-	423.08102	204.8
[M+Na-2H]-	385.04184	172.8
[M]+	364.06662	176.8
[M]-	364.06772	176.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.07445

174.7

[M+Na]+

387.05639

180.9

[M-H]-

363.05989

173.8

[M+NH4]+

382.10099

182.3

[M+K]+

403.03033

180.4

[M+H-H2O]+

347.06443

165.6

[M+HCOO]-

409.06537

192.5

[M+CH3COO]-

423.08102

204.8

[M+Na-2H]-

385.04184

172.8

[M]+

364.06662

176.8

[M]-

364.06772

176.8

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

117627-22-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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