CID 101348970

Erinacol

Structural Information

Molecular Formula
C20H32O
SMILES
CC1=C[C@@H]([C@@]2(CC[C@]3(CCC(=C3[C@H]2CC1)C(C)C)C)C)O
InChI
InChI=1S/C20H32O/c1-13(2)15-8-9-19(4)10-11-20(5)16(18(15)19)7-6-14(3)12-17(20)21/h12-13,16-17,21H,6-11H2,1-5H3/t16-,17+,19-,20-/m1/s1
InChIKey
ZTGGPQBJLZKPHO-PIKOESSRSA-N
Compound name
(3aR,5aR,6S,10aR)-3a,5a,8-trimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

288.24533 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.25261 165.5
[M+Na]+ 311.23455 173.7
[M+NH4]+ 306.27915 176.6
[M+K]+ 327.20849 166.8
[M-H]- 287.23805 167.7
[M+Na-2H]- 309.22000 169.8
[M]+ 288.24478 167.6
[M]- 288.24588 167.6
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

No patent data available for this compound.