CID 3009623

Methyl (8xi,12alpha,13beta,14alpha)-15-hydroxy-8,14:12,13-diepoxyabietan-18-oate

Structural Information

Molecular Formula
C21H32O5
SMILES
C[C@]12CCC[C@@]([C@@H]1CCC34[C@@H]2C[C@H]5[C@@]([C@@H]3O4)(O5)C(C)(C)O)(C)C(=O)OC
InChI
InChI=1S/C21H32O5/c1-17(2,23)21-14(25-21)11-13-18(3)8-6-9-19(4,16(22)24-5)12(18)7-10-20(13)15(21)26-20/h12-15,23H,6-11H2,1-5H3/t12-,13-,14+,15-,18+,19-,20?,21+/m1/s1
InChIKey
RHDSUFLAJLLSPJ-WXPGFZIISA-N
Compound name
methyl (4R,5R,9S,10R,12S,14S,15R)-14-(2-hydroxypropan-2-yl)-5,9-dimethyl-13,16-dioxapentacyclo[8.6.0.01,15.04,9.012,14]hexadecane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.22498 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23226 193.8
[M+Na]+ 387.21420 199.2
[M-H]- 363.21770 199.3
[M+NH4]+ 382.25880 202.4
[M+K]+ 403.18814 204.1
[M+H-H2O]+ 347.22224 190.5
[M+HCOO]- 409.22318 193.1
[M+CH3COO]- 423.23883 222.8
[M+Na-2H]- 385.19965 198.5
[M]+ 364.22443 200.3
[M]- 364.22553 200.3
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.