CID 5951616

Masticadienonic acid

Structural Information

Molecular Formula
C30H46O3
SMILES
CC(CC/C=C(\C)/C(=O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10-11,19,21-22,24H,8-9,12-18H2,1-7H3,(H,32,33)/b20-10+
InChIKey
VOYZLKWKVLYJHD-KEBDBYFISA-N
Compound name
(E)-2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

83
Patents

454.3447 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.35198 214.1
[M+Na]+ 477.33392 217.6
[M-H]- 453.33742 215.8
[M+NH4]+ 472.37852 234.6
[M+K]+ 493.30786 211.3
[M+H-H2O]+ 437.34196 208.9
[M+HCOO]- 499.34290 217.1
[M+CH3COO]- 513.35855 237.0
[M+Na-2H]- 475.31937 208.8
[M]+ 454.34415 209.9
[M]- 454.34525 209.9
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.