CID 14138149

Cynaratriol

Structural Information

Molecular Formula

C₁₅H₂₂O₅

SMILES

CC1C(CC2C1C3C(CCC2=C)C(C(=O)O3)(CO)O)O

InChI

InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3

InChIKey

OHBHGGYGWZIWCX-UHFFFAOYSA-N

Compound name

3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 282.14673 Da
Monoisotopic Mass: 0.8
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	163.3
[M+Na]+	305.135948	169.1
[M-H]-	281.139454	166.7
[M+NH4]+	300.180553	182.6
[M+K]+	321.109888	168.0
[M+H-H2O]+	265.143990	161.4
[M+HCOO]-	327.144931	174.8
[M+CH3COO]-	341.160581	196.3
[M+Na-2H]-	303.121396	162.1
[M]+	282.14618142	157.8
[M]-	282.14727858	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe