PubChemLite - [(1s,2z,4s,8r,9r,11s)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (z)-2-methylbut-2-enoate (C20H26O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(CC[C@](O2)(/C(=C\[C@H]3[C@@H]1C(=C)C(=O)O3)/CO)O)C

InChI

InChI=1S/C20H26O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5,8,14-16,21,24H,3,6-7,9-10H2,1-2,4H3/b11-5-,13-8-/t14-,15+,16-,19-,20-/m0/s1

InChIKey

IWAWQWJSLDZVRM-MROLSIDTSA-N

Compound name

[(1S,2Z,4S,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate

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]+	379.17513	199.7
[M+Na]+	401.15707	200.4
[M+NH4]+	396.20167	200.5
[M+K]+	417.13101	198.5
[M-H]-	377.16057	199.5
[M+Na-2H]-	399.14252	197.4
[M]+	378.16730	199.8
[M]-	378.16840	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.17513

199.7

[M+Na]+

401.15707

200.4

[M+NH4]+

396.20167

200.5

[M+K]+

417.13101

198.5

[M-H]-

377.16057

199.5

[M+Na-2H]-

399.14252

197.4

[M]+

378.16730

199.8

[M]-

378.16840

199.8

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

[(1s,2z,4s,8r,9r,11s)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (z)-2-methylbut-2-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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