CID 129903642

(3r)-3-[(1's,3r,5ar,9as)-1',6,6,9a-tetramethyl-3'-methylene-7-oxo-spiro[2,4,5,5a,8,9-hexahydro-1h-cyclopenta[a]naphthalene-3,2'-cyclopentane]-1'-yl]butanoic acid

Structural Information

Molecular Formula
C26H38O3
SMILES
C[C@H](CC(=O)O)[C@@]1(CCC(=C)[C@]12CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C
InChI
InChI=1S/C26H38O3/c1-16-9-13-25(6,17(2)15-22(28)29)26(16)14-10-18-19(26)7-8-20-23(3,4)21(27)11-12-24(18,20)5/h17,20H,1,7-15H2,2-6H3,(H,28,29)/t17-,20+,24-,25+,26+/m1/s1
InChIKey
IBTWEZZPLVTFOR-RJOKRMGQSA-N
Compound name
(3R)-3-[(1'S,3R,5aR,9aS)-1',6,6,9a-tetramethyl-3'-methylidene-7-oxospiro[2,4,5,5a,8,9-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-cyclopentane]-1'-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.2821 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.28938 199.0
[M+Na]+ 421.27132 205.2
[M-H]- 397.27482 203.7
[M+NH4]+ 416.31592 223.3
[M+K]+ 437.24526 198.5
[M+H-H2O]+ 381.27936 195.5
[M+HCOO]- 443.28030 207.3
[M+CH3COO]- 457.29595 223.7
[M+Na-2H]- 419.25677 194.6
[M]+ 398.28155 194.7
[M]- 398.28265 194.7
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.