CID 11425230

Heliannuol d

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CC1CCC(OC2=C1C=C(C(=C2)C)O)C(C)(C)O

InChI

InChI=1S/C15H22O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h7-9,14,16-17H,5-6H2,1-4H3

InChIKey

BIIJJHXLFCDTIZ-UHFFFAOYSA-N

Compound name

2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 250.15689 Da
Monoisotopic Mass: 3.0
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]+	251.164166	153.1
[M+Na]+	273.146108	158.8
[M-H]-	249.149614	157.1
[M+NH4]+	268.190713	168.7
[M+K]+	289.120048	161.6
[M+H-H2O]+	233.154150	149.5
[M+HCOO]-	295.155091	167.5
[M+CH3COO]-	309.170741	194.8
[M+Na-2H]-	271.131556	157.5
[M]+	250.15634142	150.5
[M]-	250.15743858	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe