CID 102393970

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

Structural Information

Molecular Formula
C21H26O2
SMILES
CC(C)C1=CC2=C(C=C1)C3=C(C=C2)C([C@@H](CC3)OC(=O)C)(C)C
InChI
InChI=1S/C21H26O2/c1-13(2)15-6-8-17-16(12-15)7-10-19-18(17)9-11-20(21(19,4)5)23-14(3)22/h6-8,10,12-13,20H,9,11H2,1-5H3/t20-/m1/s1
InChIKey
JWXNHJCJMZWIQI-HXUWFJFHSA-N
Compound name
[(2R)-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

310.19327 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.20055 175.3
[M+Na]+ 333.18249 182.4
[M-H]- 309.18599 180.2
[M+NH4]+ 328.22709 194.5
[M+K]+ 349.15643 178.5
[M+H-H2O]+ 293.19053 168.3
[M+HCOO]- 355.19147 190.8
[M+CH3COO]- 369.20712 211.7
[M+Na-2H]- 331.16794 177.2
[M]+ 310.19272 176.5
[M]- 310.19382 176.5
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.