CID 132519289

Chebi:231784

Structural Information

Molecular Formula

C₁₅H₂₂O₅

SMILES

C[C@@]1(CCC[C@]2([C@H]1[C@@H](CC3=C2COC3=O)O)CO)CO

InChI

InChI=1S/C15H22O5/c1-14(7-16)3-2-4-15(8-17)10-6-20-13(19)9(10)5-11(18)12(14)15/h11-12,16-18H,2-8H2,1H3/t11-,12+,14-,15+/m1/s1

InChIKey

HNUDWMWACNXTIF-OSRDXIQISA-N

Compound name

(5R,5aS,6S,9aR)-5-hydroxy-6,9a-bis(hydroxymethyl)-6-methyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.14673 Da
Monoisotopic Mass: -0.2
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	163.3
[M+Na]+	305.135948	170.3
[M-H]-	281.139454	164.8
[M+NH4]+	300.180553	184.0
[M+K]+	321.109888	167.2
[M+H-H2O]+	265.143990	159.8
[M+HCOO]-	327.144931	174.4
[M+CH3COO]-	341.160581	193.0
[M+Na-2H]-	303.121396	167.0
[M]+	282.14618142	160.7
[M]-	282.14727858	160.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.