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

27
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 170.6
[M+Na]+ 311.23455 175.7
[M-H]- 287.23805 175.3
[M+NH4]+ 306.27915 192.6
[M+K]+ 327.20849 172.9
[M+H-H2O]+ 271.24259 166.7
[M+HCOO]- 333.24353 183.3
[M+CH3COO]- 347.25918 205.3
[M+Na-2H]- 309.22000 170.1
[M]+ 288.24478 164.8
[M]- 288.24588 164.8
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