CID 114506

Tetrahydroabietyl alcohol

Structural Information

Molecular Formula
C20H36O
SMILES
CC(C)C1CC[C@H]2C(C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C
InChI
InChI=1S/C20H36O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18,21H,5-13H2,1-4H3/t15?,16?,17-,18-,19-,20+/m0/s1
InChIKey
KBAYQFWFCOOCIC-GJTWTXHOSA-N
Compound name
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1451
Patents

292.2766 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.28388 176.7
[M+Na]+ 315.26582 179.0
[M-H]- 291.26932 178.2
[M+NH4]+ 310.31042 197.4
[M+K]+ 331.23976 174.7
[M+H-H2O]+ 275.27386 170.5
[M+HCOO]- 337.27480 184.2
[M+CH3COO]- 351.29045 205.1
[M+Na-2H]- 313.25127 176.2
[M]+ 292.27605 168.3
[M]- 292.27715 168.3
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