CID 443476

Neoabietinol

Structural Information

Molecular Formula
C20H32O
SMILES
CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C
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/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1
InChIKey
MUBMRBNHMHINMF-LWYYNNOASA-N
Compound name
[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

288.24533 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.252606 173.8
[M+Na]+ 311.234548 177.6
[M-H]- 287.238054 175.9
[M+NH4]+ 306.279153 194.8
[M+K]+ 327.208488 172.5
[M+H-H2O]+ 271.242590 167.7
[M+HCOO]- 333.243531 183.1
[M+CH3COO]- 347.259181 203.3
[M+Na-2H]- 309.219996 174.5
[M]+ 288.24478142 166.1
[M]- 288.24587858 166.1
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