CID 72550682

15-hydroxy-7-oxo-abieta-8,11,13-trien-18-oic acid

Structural Information

Molecular Formula
C20H26O4
SMILES
C[C@]12CCC[C@@](C1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)(C)C(=O)O
InChI
InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16?,19-,20-/m1/s1
InChIKey
MXPXAZNVQUWDFH-ODFWGIBRSA-N
Compound name
(1R,4aS)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

330.1831 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.190376 178.1
[M+Na]+ 353.172318 184.7
[M-H]- 329.175824 180.1
[M+NH4]+ 348.216923 196.9
[M+K]+ 369.146258 180.8
[M+H-H2O]+ 313.180360 173.3
[M+HCOO]- 375.181301 188.0
[M+CH3COO]- 389.196951 208.2
[M+Na-2H]- 351.157766 182.0
[M]+ 330.18255142 175.8
[M]- 330.18364858 175.8
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

patents stripe