CID 13783160

Methyl 6-dehydroabietate

Structural Information

Molecular Formula
C21H28O2
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3C=C2)(C)C(=O)OC)C
InChI
InChI=1S/C21H28O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7-10,13-14,18H,6,11-12H2,1-5H3/t18-,20-,21-/m1/s1
InChIKey
GNEXBBYESLSHNT-HMXCVIKNSA-N
Compound name
methyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.20892 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.216196 176.7
[M+Na]+ 335.198138 183.0
[M-H]- 311.201644 181.2
[M+NH4]+ 330.242743 197.5
[M+K]+ 351.172078 179.4
[M+H-H2O]+ 295.206180 169.9
[M+HCOO]- 357.207121 190.8
[M+CH3COO]- 371.222771 210.5
[M+Na-2H]- 333.183586 179.3
[M]+ 312.20837142 176.4
[M]- 312.20946858 176.4
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.