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

1
Patents

234.16199 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 154.1
[M+Na]+ 257.15121 161.9
[M-H]- 233.15471 158.6
[M+NH4]+ 252.19581 176.5
[M+K]+ 273.12515 159.0
[M+H-H2O]+ 217.15925 149.5
[M+HCOO]- 279.16019 169.1
[M+CH3COO]- 293.17584 166.3
[M+Na-2H]- 255.13666 157.4
[M]+ 234.16144 152.1
[M]- 234.16254 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe