CID 11230448

Heliannuol a

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

C[C@@H]1CC[C@@H](C(OC2=C1C=C(C(=C2)C)O)(C)C)O

InChI

InChI=1S/C15H22O3/c1-9-5-6-14(17)15(3,4)18-13-7-10(2)12(16)8-11(9)13/h7-9,14,16-17H,5-6H2,1-4H3/t9-,14+/m1/s1

InChIKey

FWVBSUZWRAYTJB-OTYXRUKQSA-N

Compound name

(3S,6R)-2,2,6,9-tetramethyl-3,4,5,6-tetrahydro-1-benzoxocine-3,8-diol

Related CIDs

2D Structure

compound 2d structure

2
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	166.7
[M+Na]+	273.146108	172.3
[M-H]-	249.149614	168.3
[M+NH4]+	268.190713	175.1
[M+K]+	289.120048	172.1
[M+H-H2O]+	233.154150	163.3
[M+HCOO]-	295.155091	173.4
[M+CH3COO]-	309.170741	226.8
[M+Na-2H]-	271.131556	165.5
[M]+	250.15634142	166.5
[M]-	250.15743858	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe