CID 157009946

Rothin b

Structural Information

Molecular Formula

C₁₅H₂₀O₄

SMILES

CC12CCCC(=C)C1(C3C(C(C2)O)C(=C)C(=O)O3)O

InChI

InChI=1S/C15H20O4/c1-8-5-4-6-14(3)7-10(16)11-9(2)13(17)19-12(11)15(8,14)18/h10-12,16,18H,1-2,4-7H2,3H3

InChIKey

CMVJNYSIDKGGLC-UHFFFAOYSA-N

Compound name

4,9a-dihydroxy-5a-methyl-3,9-dimethylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.13617 Da
Monoisotopic Mass: 1.1
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]+	265.143446	158.0
[M+Na]+	287.125388	166.1
[M-H]-	263.128894	161.0
[M+NH4]+	282.169993	180.3
[M+K]+	303.099328	162.1
[M+H-H2O]+	247.133430	154.9
[M+HCOO]-	309.134371	169.3
[M+CH3COO]-	323.150021	193.3
[M+Na-2H]-	285.110836	160.5
[M]+	264.13562142	153.2
[M]-	264.13671858	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.