CID 6475506

(1s,4r,7s,8ar)-4-(2,4-dimethyl-oct-2-enoyloxy)-8a-methyl-7-(1-methyl-2-oxo-ethyl)-6-oxo-1,2,3,4,6,7,8,8a-octahydro-naphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C25H36O6
SMILES
CCCCC(C)/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)C(C2)C(C)C=O)C)C(=O)O
InChI
InChI=1S/C25H36O6/c1-6-7-8-15(2)11-16(3)24(30)31-22-10-9-19(23(28)29)25(5)13-18(17(4)14-26)21(27)12-20(22)25/h11-12,14-15,17-19,22H,6-10,13H2,1-5H3,(H,28,29)/b16-11-/t15?,17?,18?,19-,22-,25-/m1/s1
InChIKey
HQTRGVTXQWSLRW-AKLAEDRWSA-N
Compound name
(1S,4R,8aR)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.2512 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.25848 202.1
[M+Na]+ 455.24042 203.8
[M-H]- 431.24392 202.8
[M+NH4]+ 450.28502 213.8
[M+K]+ 471.21436 201.5
[M+H-H2O]+ 415.24846 196.8
[M+HCOO]- 477.24940 210.8
[M+CH3COO]- 491.26505 231.9
[M+Na-2H]- 453.22587 194.9
[M]+ 432.25065 202.9
[M]- 432.25175 202.9
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.