Chebi:168502 (C21H36O10)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C\COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)/C)C

InChI

InChI=1S/C21H36O10/c1-12(2)5-4-6-13(3)7-8-28-19-17(25)16(24)15(23)14(31-19)9-29-20-18(26)21(27,10-22)11-30-20/h5,7,14-20,22-27H,4,6,8-11H2,1-3H3/b13-7-

InChIKey

RFFYIBOJHUSIGD-QPEQYQDCSA-N

Compound name

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol

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]+	449.238106	205.1
[M+Na]+	471.220048	205.8
[M-H]-	447.223554	203.6
[M+NH4]+	466.264653	211.1
[M+K]+	487.193988	205.5
[M+H-H2O]+	431.228090	200.6
[M+HCOO]-	493.229031	209.6
[M+CH3COO]-	507.244681	220.9
[M+Na-2H]-	469.205496	198.9
[M]+	448.23028142	205.5
[M]-	448.23137858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.238106

205.1

[M+Na]+

471.220048

205.8

[M-H]-

447.223554

203.6

[M+NH4]+

466.264653

211.1

[M+K]+

487.193988

205.5

[M+H-H2O]+

431.228090

200.6

[M+HCOO]-

493.229031

209.6

[M+CH3COO]-

507.244681

220.9

[M+Na-2H]-

469.205496

198.9

[M]+

448.23028142

205.5

[M]-

448.23137858

205.5

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

Chebi:168502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe