CID 495921

Petasalbin

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CC1CCCC2C1(C(C3=C(C2)OC=C3C)O)C

InChI

InChI=1S/C15H22O2/c1-9-8-17-12-7-11-6-4-5-10(2)15(11,3)14(16)13(9)12/h8,10-11,14,16H,4-7H2,1-3H3

InChIKey

ANKFPIBCTISOBX-UHFFFAOYSA-N

Compound name

3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 234.16199 Da
Monoisotopic Mass: 3.7
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]+	235.169266	154.1
[M+Na]+	257.151208	161.9
[M-H]-	233.154714	158.6
[M+NH4]+	252.195813	176.5
[M+K]+	273.125148	159.0
[M+H-H2O]+	217.159250	149.5
[M+HCOO]-	279.160191	169.1
[M+CH3COO]-	293.175841	166.3
[M+Na-2H]-	255.136656	157.4
[M]+	234.16144142	152.1
[M]-	234.16253858	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe