CID 14414242

Arctiol

Structural Information

Molecular Formula
C15H26O2
SMILES
C[C@]12CCCC(=C)[C@@H]1C[C@@H]([C@H](C2)O)C(C)(C)O
InChI
InChI=1S/C15H26O2/c1-10-6-5-7-15(4)9-13(16)12(8-11(10)15)14(2,3)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,15+/m0/s1
InChIKey
WCAXUHZTOKKFKQ-PWNZVWSESA-N
Compound name
(2S,3S,4aS,8aR)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

238.19328 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.200556 158.3
[M+Na]+ 261.182498 163.1
[M-H]- 237.186004 159.1
[M+NH4]+ 256.227103 178.1
[M+K]+ 277.156438 159.5
[M+H-H2O]+ 221.190540 154.4
[M+HCOO]- 283.191481 169.4
[M+CH3COO]- 297.207131 190.3
[M+Na-2H]- 259.167946 160.8
[M]+ 238.19273142 151.5
[M]- 238.19382858 151.5
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