CID 44471973

Oblongolide r

Structural Information

Molecular Formula

C₁₄H₂₂O₄

SMILES

C[C@H]1CC[C@H]2[C@H](C1)[C@H]([C@@H]([C@H]3[C@@]2(C(=O)OC3)C)O)O

InChI

InChI=1S/C14H22O4/c1-7-3-4-9-8(5-7)11(15)12(16)10-6-18-13(17)14(9,10)2/h7-12,15-16H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,14+/m0/s1

InChIKey

CYNSAKOVOVPYST-OMSSDGIXSA-N

Compound name

(3aS,4R,5R,5aS,7S,9aS,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.15181 Da
Monoisotopic Mass: 1.5
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]+	255.159086	157.3
[M+Na]+	277.141028	164.1
[M-H]-	253.144534	160.1
[M+NH4]+	272.185633	178.1
[M+K]+	293.114968	161.4
[M+H-H2O]+	237.149070	153.6
[M+HCOO]-	299.150011	168.6
[M+CH3COO]-	313.165661	192.0
[M+Na-2H]-	275.126476	158.8
[M]+	254.15126142	153.1
[M]-	254.15235858	153.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.