CID 25202380

Abietadiene-diol

Structural Information

Molecular Formula
C20H32O2
SMILES
CC(C)C1=CC2=CCC3[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-RMGPQRKISA-N
Compound name
[(1R,4aR,4bR)-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]+ 305.24751 177.3
[M+Na]+ 327.22945 181.0
[M-H]- 303.23295 178.3
[M+NH4]+ 322.27405 196.9
[M+K]+ 343.20339 176.8
[M+H-H2O]+ 287.23749 171.6
[M+HCOO]- 349.23843 185.5
[M+CH3COO]- 363.25408 204.9
[M+Na-2H]- 325.21490 177.6
[M]+ 304.23968 171.0
[M]- 304.24078 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.