PubChemLite - 15-hydroxyleptocarpin (C20H26O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1CC2(C(O2)CC(/C(=C\C3C1C(=C)C(=O)O3)/CO)O)C

InChI

InChI=1S/C20H26O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-6,13-17,21-22H,3,7-9H2,1-2,4H3/b10-5-,12-6-

InChIKey

WRYLLOROOPMFIC-ZIIBAIFASA-N

Compound name

[(9Z)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-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	179.4
[M+Na]+	401.15707	187.8
[M-H]-	377.16057	181.6
[M+NH4]+	396.20167	186.7
[M+K]+	417.13101	186.6
[M+H-H2O]+	361.16511	180.5
[M+HCOO]-	423.16605	188.6
[M+CH3COO]-	437.18170	214.4
[M+Na-2H]-	399.14252	178.2
[M]+	378.16730	183.4
[M]-	378.16840	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.17513

179.4

[M+Na]+

401.15707

187.8

[M-H]-

377.16057

181.6

[M+NH4]+

396.20167

186.7

[M+K]+

417.13101

186.6

[M+H-H2O]+

361.16511

180.5

[M+HCOO]-

423.16605

188.6

[M+CH3COO]-

437.18170

214.4

[M+Na-2H]-

399.14252

178.2

[M]+

378.16730

183.4

[M]-

378.16840

183.4

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

15-hydroxyleptocarpin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe