PubChemLite - Harden-young ester (C6H14O12P2)

Structural Information

Molecular Formula

SMILES

C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O

InChI

InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1

InChIKey

XPYBSIWDXQFNMH-UYFOZJQFSA-N

Compound name

[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate

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]+	341.00334	171.0
[M+Na]+	362.98528	169.3
[M-H]-	338.98878	174.4
[M+NH4]+	358.02988	170.3
[M+K]+	378.95922	160.2
[M+H-H2O]+	322.99332	151.6
[M+HCOO]-	384.99426	174.6
[M+CH3COO]-	399.00991	193.7
[M+Na-2H]-	360.97073	156.8
[M]+	339.99551	165.1
[M]-	339.99661	165.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.00334

171.0

[M+Na]+

362.98528

169.3

[M-H]-

338.98878

174.4

[M+NH4]+

358.02988

170.3

[M+K]+

378.95922

160.2

[M+H-H2O]+

322.99332

151.6

[M+HCOO]-

384.99426

174.6

[M+CH3COO]-

399.00991

193.7

[M+Na-2H]-

360.97073

156.8

[M]+

339.99551

165.1

[M]-

339.99661

165.1

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

Harden-young ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe