Ncgc00380561-01 (C20H26O8)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)O[C@H]1C[C@@](C2(CCC(O2)(/C=C/3\C1=C(C(=O)O3)COC)C)O)(C)O

InChI

InChI=1S/C20H26O8/c1-11(2)16(21)26-14-9-19(4,23)20(24)7-6-18(3,28-20)8-13-15(14)12(10-25-5)17(22)27-13/h8,14,23-24H,1,6-7,9-10H2,2-5H3/b13-8+/t14-,18?,19+,20?/m0/s1

InChIKey

QYCVLCCQAORDAF-OKDMDMGYSA-N

Compound name

[(2E,8S,10R)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-methylprop-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]+	395.170056	222.1
[M+Na]+	417.151998	221.9
[M-H]-	393.155504	221.1
[M+NH4]+	412.196603	221.2
[M+K]+	433.125938	220.2
[M+H-H2O]+	377.160040	212.9
[M+HCOO]-	439.160981	221.3
[M+CH3COO]-	453.176631	221.3
[M+Na-2H]-	415.137446	220.9
[M]+	394.16223142	221.0
[M]-	394.16332858	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.170056

222.1

[M+Na]+

417.151998

221.9

[M-H]-

393.155504

221.1

[M+NH4]+

412.196603

221.2

[M+K]+

433.125938

220.2

[M+H-H2O]+

377.160040

212.9

[M+HCOO]-

439.160981

221.3

[M+CH3COO]-

453.176631

221.3

[M+Na-2H]-

415.137446

220.9

[M]+

394.16223142

221.0

[M]-

394.16332858

221.0

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

Ncgc00380561-01

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe