CID 85503029

163365-14-8

Structural Information

Molecular Formula

C₁₅H₂₂O₅

SMILES

CC1C(C2=C(CO1)C(C3(C(C2O)O3)CC=C(C)C)O)O

InChI

InChI=1S/C15H22O5/c1-7(2)4-5-15-13(18)9-6-19-8(3)11(16)10(9)12(17)14(15)20-15/h4,8,11-14,16-18H,5-6H2,1-3H3

InChIKey

ICHJNTDKHBXTFN-UHFFFAOYSA-N

Compound name

5-methyl-1a-(3-methylbut-2-enyl)-2,3,5,6,7,7a-hexahydrooxireno[2,3-g]isochromene-2,6,7-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 282.14673 Da
Monoisotopic Mass: -1.2
XlogP (predicted)

Profile

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]+	283.154006	163.5
[M+Na]+	305.135948	172.8
[M-H]-	281.139454	167.1
[M+NH4]+	300.180553	175.0
[M+K]+	321.109888	170.8
[M+H-H2O]+	265.143990	159.1
[M+HCOO]-	327.144931	172.9
[M+CH3COO]-	341.160581	200.0
[M+Na-2H]-	303.121396	167.3
[M]+	282.14618142	167.2
[M]-	282.14727858	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.