PubChemLite - 117626-86-5 (C14H21N2O9P)

Structural Information

Molecular Formula

SMILES

C=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/C14H21N2O9P/c1-2-6-3-7(14(21)16-13(6)15)12-11(20)10(19)8(25-12)4-24-26(22,23)5-9(17)18/h2-3,7-8,10-13,19-20H,1,4-5,15H2,(H,16,21)(H,17,18)(H,22,23)/t7?,8-,10-,11+,12+,13?/m1/s1

InChIKey

PNLRSTAHHIOWSV-IXVDXIGPSA-N

Compound name

2-[[(2R,3S,4S,5S)-5-(2-amino-3-ethenyl-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]+	393.10576	185.7
[M+Na]+	415.08770	188.6
[M-H]-	391.09120	183.2
[M+NH4]+	410.13230	192.1
[M+K]+	431.06164	187.3
[M+H-H2O]+	375.09574	177.3
[M+HCOO]-	437.09668	200.0
[M+CH3COO]-	451.11233	213.8
[M+Na-2H]-	413.07315	180.1
[M]+	392.09793	182.2
[M]-	392.09903	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.10576

185.7

[M+Na]+

415.08770

188.6

[M-H]-

391.09120

183.2

[M+NH4]+

410.13230

192.1

[M+K]+

431.06164

187.3

[M+H-H2O]+

375.09574

177.3

[M+HCOO]-

437.09668

200.0

[M+CH3COO]-

451.11233

213.8

[M+Na-2H]-

413.07315

180.1

[M]+

392.09793

182.2

[M]-

392.09903

182.2

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

117626-86-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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