PubChemLite - 117626-87-6 (C14H21N2O10P)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=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/C14H21N2O10P/c1-5(17)6-2-7(14(22)16-13(6)15)12-11(21)10(20)8(26-12)3-25-27(23,24)4-9(18)19/h2,7-8,10-13,20-21H,3-4,15H2,1H3,(H,16,22)(H,18,19)(H,23,24)/t7?,8-,10-,11+,12+,13?/m1/s1

InChIKey

ULOSGLPSXQPPRM-IXVDXIGPSA-N

Compound name

2-[[(2R,3S,4S,5S)-5-(3-acetyl-2-amino-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]+	409.10066	186.2
[M+Na]+	431.08260	188.5
[M-H]-	407.08610	183.9
[M+NH4]+	426.12720	191.8
[M+K]+	447.05654	188.9
[M+H-H2O]+	391.09064	178.0
[M+HCOO]-	453.09158	199.7
[M+CH3COO]-	467.10723	217.4
[M+Na-2H]-	429.06805	180.2
[M]+	408.09283	183.6
[M]-	408.09393	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.10066

186.2

[M+Na]+

431.08260

188.5

[M-H]-

407.08610

183.9

[M+NH4]+

426.12720

191.8

[M+K]+

447.05654

188.9

[M+H-H2O]+

391.09064

178.0

[M+HCOO]-

453.09158

199.7

[M+CH3COO]-

467.10723

217.4

[M+Na-2H]-

429.06805

180.2

[M]+

408.09283

183.6

[M]-

408.09393

183.6

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

117626-87-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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