PubChemLite - 2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-imino]-5-phosphono-pent-3-enoic acid (C13H18N2O10P2)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=C1O)CN=C(/C=C/CP(=O)(O)O)C(=O)O)COP(=O)(O)O

InChI

InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11?

InChIKey

VKWJKURKEYQKKW-DSYKVBBCSA-N

Compound name

(E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-5-phosphonopent-3-enoic 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]+	425.05095	190.3
[M+Na]+	447.03289	184.5
[M-H]-	423.03639	184.2
[M+NH4]+	442.07749	180.5
[M+K]+	463.00683	192.9
[M+H-H2O]+	407.04093	179.0
[M+HCOO]-	469.04187	194.8
[M+CH3COO]-	483.05752	217.1
[M+Na-2H]-	445.01834	188.8
[M]+	424.04312	172.7
[M]-	424.04422	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.05095

190.3

[M+Na]+

447.03289

184.5

[M-H]-

423.03639

184.2

[M+NH4]+

442.07749

180.5

[M+K]+

463.00683

192.9

[M+H-H2O]+

407.04093

179.0

[M+HCOO]-

469.04187

194.8

[M+CH3COO]-

483.05752

217.1

[M+Na-2H]-

445.01834

188.8

[M]+

424.04312

172.7

[M]-

424.04422

172.7

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

2-[(3-hydroxy-2-methyl-5-phosphonooxymethyl-pyridin-4-ylmethyl)-imino]-5-phosphono-pent-3-enoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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