[5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3,4-dihydroxy-2-methylidenebutanoate (C21H30O8)

Structural Information

Molecular Formula

SMILES

CC1(CC(C(C(C1C(=C)CO)O)C(=C)C(=O)OC)OC(=O)C(=C)C(CO)O)C=C

InChI

InChI=1S/C21H30O8/c1-7-21(5)8-15(29-20(27)12(3)14(24)10-23)16(13(4)19(26)28-6)18(25)17(21)11(2)9-22/h7,14-18,22-25H,1-4,8-10H2,5-6H3

InChIKey

PUUYULQKNFTVDK-UHFFFAOYSA-N

Compound name

[5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3,4-dihydroxy-2-methylidenebutanoate

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]+	411.201336	190.8
[M+Na]+	433.183278	192.6
[M-H]-	409.186784	187.4
[M+NH4]+	428.227883	200.3
[M+K]+	449.157218	190.8
[M+H-H2O]+	393.191320	187.2
[M+HCOO]-	455.192261	197.8
[M+CH3COO]-	469.207911	220.5
[M+Na-2H]-	431.168726	181.4
[M]+	410.19351142	189.1
[M]-	410.19460858	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.201336

190.8

[M+Na]+

433.183278

192.6

[M-H]-

409.186784

187.4

[M+NH4]+

428.227883

200.3

[M+K]+

449.157218

190.8

[M+H-H2O]+

393.191320

187.2

[M+HCOO]-

455.192261

197.8

[M+CH3COO]-

469.207911

220.5

[M+Na-2H]-

431.168726

181.4

[M]+

410.19351142

189.1

[M]-

410.19460858

189.1

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

[5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3,4-dihydroxy-2-methylidenebutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe