CID 102393971

20-nor-3alpha-acetoxy-12-hydroxy-abieta-5,7,9,11,13-pentaene

Structural Information

Molecular Formula
C21H26O3
SMILES
CC(C)C1=C(C=C2C3=C(C=CC2=C1)C([C@@H](CC3)OC(=O)C)(C)C)O
InChI
InChI=1S/C21H26O3/c1-12(2)16-10-14-6-8-18-15(17(14)11-19(16)23)7-9-20(21(18,4)5)24-13(3)22/h6,8,10-12,20,23H,7,9H2,1-5H3/t20-/m1/s1
InChIKey
VAOOUXRVYRUSNC-HXUWFJFHSA-N
Compound name
[(2R)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.1882 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.195476 178.2
[M+Na]+ 349.177418 185.7
[M-H]- 325.180924 182.1
[M+NH4]+ 344.222023 196.3
[M+K]+ 365.151358 181.8
[M+H-H2O]+ 309.185460 171.8
[M+HCOO]- 371.186401 192.4
[M+CH3COO]- 385.202051 212.7
[M+Na-2H]- 347.162866 179.3
[M]+ 326.18765142 179.6
[M]- 326.18874858 179.6
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

No patent data available for this compound.