PubChemLite - 220496-27-5 (C21H39O9P)

Structural Information

Molecular Formula

SMILES

CC(CC/C=C(/C)\CCC=C(C)C)CCOP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C21H39O9P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-28-31(26,27)30-21-20(25)19(24)18(23)17(13-22)29-21/h7,9,16-25H,5-6,8,10-13H2,1-4H3,(H,26,27)/b15-9-/t16?,17-,18-,19+,20-,21+/m1/s1

InChIKey

RHJMCOLWMXJOGE-ZTZGTLKASA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [(6Z)-3,7,11-trimethyldodeca-6,10-dienyl] hydrogen 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]+	467.24048	215.2
[M+Na]+	489.22242	214.6
[M-H]-	465.22592	203.8
[M+NH4]+	484.26702	205.0
[M+K]+	505.19636	213.8
[M+H-H2O]+	449.23046	206.6
[M+HCOO]-	511.23140	218.3
[M+CH3COO]-	525.24705	227.9
[M+Na-2H]-	487.20787	206.2
[M]+	466.23265	200.3
[M]-	466.23375	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.24048

215.2

[M+Na]+

489.22242

214.6

[M-H]-

465.22592

203.8

[M+NH4]+

484.26702

205.0

[M+K]+

505.19636

213.8

[M+H-H2O]+

449.23046

206.6

[M+HCOO]-

511.23140

218.3

[M+CH3COO]-

525.24705

227.9

[M+Na-2H]-

487.20787

206.2

[M]+

466.23265

200.3

[M]-

466.23375

200.3

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

220496-27-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe