CID 443474

Abietyl alcohol

Structural Information

Molecular Formula
C20H32O
SMILES
CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)CO
InChI
InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1
InChIKey
GQRUHVMVWNKUFW-LWYYNNOASA-N
Compound name
[(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

1889
Patents

288.24533 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.252606 173.6
[M+Na]+ 311.234548 178.0
[M-H]- 287.238054 176.0
[M+NH4]+ 306.279153 194.7
[M+K]+ 327.208488 173.4
[M+H-H2O]+ 271.242590 167.2
[M+HCOO]- 333.243531 184.2
[M+CH3COO]- 347.259181 204.3
[M+Na-2H]- 309.219996 175.2
[M]+ 288.24478142 168.2
[M]- 288.24587858 168.2
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