PubChemLite - 5-(1-carboxy-1-phosphonooxy-ethoxyl)-shikimate-3-phosphate (C10H16O14P2)

Structural Information

Molecular Formula

SMILES

C[C@](C(=O)O)(O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O)OP(=O)(O)O

InChI

InChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m1/s1

InChIKey

QUQKBSPZUVNKIF-JQCUSGDOSA-N

Compound name

(3R,4S,5R)-5-[(1S)-1-carboxy-1-phosphonooxyethoxy]-4-hydroxy-3-phosphonooxycyclohexene-1-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]+	423.00881	177.7
[M+Na]+	444.99075	175.3
[M-H]-	420.99425	183.6
[M+NH4]+	440.03535	177.9
[M+K]+	460.96469	165.7
[M+H-H2O]+	404.99879	156.5
[M+HCOO]-	466.99973	192.0
[M+CH3COO]-	481.01538	210.1
[M+Na-2H]-	442.97620	162.2
[M]+	422.00098	174.3
[M]-	422.00208	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.00881

177.7

[M+Na]+

444.99075

175.3

[M-H]-

420.99425

183.6

[M+NH4]+

440.03535

177.9

[M+K]+

460.96469

165.7

[M+H-H2O]+

404.99879

156.5

[M+HCOO]-

466.99973

192.0

[M+CH3COO]-

481.01538

210.1

[M+Na-2H]-

442.97620

162.2

[M]+

422.00098

174.3

[M]-

422.00208

174.3

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

5-(1-carboxy-1-phosphonooxy-ethoxyl)-shikimate-3-phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe