CID 11573479

Methyl 15-hydroxydehydroabietate

Structural Information

Molecular Formula
C21H30O3
SMILES
C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)OC
InChI
InChI=1S/C21H30O3/c1-19(2,23)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)24-5/h8-9,13,17,23H,6-7,10-12H2,1-5H3/t17-,20-,21-/m1/s1
InChIKey
IGUDTNVZIOWVIV-DUXKGJEZSA-N
Compound name
methyl (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.21948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.226756 181.7
[M+Na]+ 353.208698 187.2
[M-H]- 329.212204 184.5
[M+NH4]+ 348.253303 201.1
[M+K]+ 369.182638 183.7
[M+H-H2O]+ 313.216740 175.9
[M+HCOO]- 375.217681 192.4
[M+CH3COO]- 389.233331 210.1
[M+Na-2H]- 351.194146 185.5
[M]+ 330.21893142 180.0
[M]- 330.22002858 180.0
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.