CID 131751670

Heliannuol c

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1=CC2=C(C=C1O)C(CC(C(O2)(C)C)O)C=C

InChI

InChI=1S/C15H20O3/c1-5-10-7-14(17)15(3,4)18-13-6-9(2)12(16)8-11(10)13/h5-6,8,10,14,16-17H,1,7H2,2-4H3

InChIKey

DYXGWEYZDXILMS-UHFFFAOYSA-N

Compound name

5-ethenyl-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepine-3,7-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 248.14125 Da
Monoisotopic Mass: 2.9
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]+	249.148526	151.5
[M+Na]+	271.130468	158.9
[M-H]-	247.133974	155.9
[M+NH4]+	266.175073	169.1
[M+K]+	287.104408	160.3
[M+H-H2O]+	231.138510	147.8
[M+HCOO]-	293.139451	167.4
[M+CH3COO]-	307.155101	194.4
[M+Na-2H]-	269.115916	155.5
[M]+	248.14070142	149.2
[M]-	248.14179858	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe