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]+ 327.19548 178.2
[M+Na]+ 349.17742 185.7
[M-H]- 325.18092 182.1
[M+NH4]+ 344.22202 196.3
[M+K]+ 365.15136 181.8
[M+H-H2O]+ 309.18546 171.8
[M+HCOO]- 371.18640 192.4
[M+CH3COO]- 385.20205 212.7
[M+Na-2H]- 347.16287 179.3
[M]+ 326.18765 179.6
[M]- 326.18875 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.