CID 56927992

Abieta-7,13-dien-18,18-diol

Structural Information

Molecular Formula
C20H32O2
SMILES
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(O)O)C
InChI
InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17+,19+,20+/m0/s1
InChIKey
CPTVDNMRGYWJCH-ONCXSQPRSA-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]methanediol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

304.24023 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.247506 177.3
[M+Na]+ 327.229448 181.0
[M-H]- 303.232954 178.3
[M+NH4]+ 322.274053 196.9
[M+K]+ 343.203388 176.8
[M+H-H2O]+ 287.237490 171.6
[M+HCOO]- 349.238431 185.5
[M+CH3COO]- 363.254081 204.9
[M+Na-2H]- 325.214896 177.6
[M]+ 304.23968142 171.0
[M]- 304.24077858 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.