PubChemLite - Chebi:232623 (C11H20NO13P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H](OC1(C(=O)O)O)[C@@H]([C@@H](COP(=O)(O)O)O)O)NC(=O)CO)O

InChI

InChI=1S/C11H20NO13P/c13-2-6(16)12-7-4(14)1-11(20,10(18)19)25-9(7)8(17)5(15)3-24-26(21,22)23/h4-5,7-9,13-15,17,20H,1-3H2,(H,12,16)(H,18,19)(H2,21,22,23)/t4-,5+,7+,8+,9+,11?/m0/s1

InChIKey

ZMKSZXGYUKALEV-PGIATKPXSA-N

Compound name

(4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-phosphonooxypropyl]-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic 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]+	406.07451	179.4
[M+Na]+	428.05645	179.0
[M-H]-	404.05995	170.7
[M+NH4]+	423.10105	179.7
[M+K]+	444.03039	182.8
[M+H-H2O]+	388.06449	172.6
[M+HCOO]-	450.06543	189.1
[M+CH3COO]-	464.08108	209.7
[M+Na-2H]-	426.04190	198.1
[M]+	405.06668	177.3
[M]-	405.06778	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.07451

179.4

[M+Na]+

428.05645

179.0

[M-H]-

404.05995

170.7

[M+NH4]+

423.10105

179.7

[M+K]+

444.03039

182.8

[M+H-H2O]+

388.06449

172.6

[M+HCOO]-

450.06543

189.1

[M+CH3COO]-

464.08108

209.7

[M+Na-2H]-

426.04190

198.1

[M]+

405.06668

177.3

[M]-

405.06778

177.3

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

Chebi:232623

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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