CID 220347

Methyl 7-oxodehydroabietate

Structural Information

Molecular Formula
C21H28O3
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2=O)(C)C(=O)OC)C
InChI
InChI=1S/C21H28O3/c1-13(2)14-7-8-16-15(11-14)17(22)12-18-20(16,3)9-6-10-21(18,4)19(23)24-5/h7-8,11,13,18H,6,9-10,12H2,1-5H3/t18-,20-,21-/m1/s1
InChIKey
URPBIQPJABGDJD-HMXCVIKNSA-N
Compound name
methyl (1R,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

328.20386 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 178.1
[M+Na]+ 351.19308 184.5
[M-H]- 327.19658 182.5
[M+NH4]+ 346.23768 198.4
[M+K]+ 367.16702 181.3
[M+H-H2O]+ 311.20112 171.8
[M+HCOO]- 373.20206 191.1
[M+CH3COO]- 387.21771 213.4
[M+Na-2H]- 349.17853 179.6
[M]+ 328.20331 177.7
[M]- 328.20441 177.7
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

patents stripe