CID 6475515

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

Structural Information

Molecular Formula
C26H36O5
SMILES
CCCCC(C)/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@@H](C2)C(=C)C=C)C)C(=O)O
InChI
InChI=1S/C26H36O5/c1-7-9-10-16(3)13-18(5)25(30)31-23-12-11-20(24(28)29)26(6)15-19(17(4)8-2)22(27)14-21(23)26/h8,13-14,16,19-20,23H,2,4,7,9-12,15H2,1,3,5-6H3,(H,28,29)/b18-13-/t16?,19-,20+,23+,26+/m0/s1
InChIKey
GWBWZZQXKZCWHM-FYJBXFCGSA-N
Compound name
(1S,4R,7S,8aR)-7-buta-1,3-dien-2-yl-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.2563 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.26358 202.0
[M+Na]+ 451.24552 203.8
[M-H]- 427.24902 202.6
[M+NH4]+ 446.29012 213.9
[M+K]+ 467.21946 199.9
[M+H-H2O]+ 411.25356 196.8
[M+HCOO]- 473.25450 210.4
[M+CH3COO]- 487.27015 231.9
[M+Na-2H]- 449.23097 194.1
[M]+ 428.25575 201.0
[M]- 428.25685 201.0
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.