PubChemLite - 117627-14-2 (C13H21N2O9P)

Structural Information

Molecular Formula

SMILES

CC1=CC(C(=O)NC1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(CC(=O)O)O)O)O

InChI

InChI=1S/C13H21N2O9P/c1-5-2-6(13(20)15-12(5)14)11-10(19)9(18)7(24-11)3-23-25(21,22)4-8(16)17/h2,6-7,9-12,18-19H,3-4,14H2,1H3,(H,15,20)(H,16,17)(H,21,22)/t6?,7-,9-,10+,11+,12?/m1/s1

InChIKey

OOLZTQKPPIBNQH-AQNVVLNISA-N

Compound name

2-[[(2R,3S,4S,5S)-5-(2-amino-3-methyl-6-oxo-2,5-dihydro-1H-pyridin-5-yl)-3,4-dihydroxyoxolan-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]+	381.10576	182.5
[M+Na]+	403.08770	185.5
[M-H]-	379.09120	180.2
[M+NH4]+	398.13230	189.5
[M+K]+	419.06164	185.1
[M+H-H2O]+	363.09574	174.2
[M+HCOO]-	425.09668	196.9
[M+CH3COO]-	439.11233	211.5
[M+Na-2H]-	401.07315	177.3
[M]+	380.09793	179.3
[M]-	380.09903	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.10576

182.5

[M+Na]+

403.08770

185.5

[M-H]-

379.09120

180.2

[M+NH4]+

398.13230

189.5

[M+K]+

419.06164

185.1

[M+H-H2O]+

363.09574

174.2

[M+HCOO]-

425.09668

196.9

[M+CH3COO]-

439.11233

211.5

[M+Na-2H]-

401.07315

177.3

[M]+

380.09793

179.3

[M]-

380.09903

179.3

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

117627-14-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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