CID 6475378

(1s,4r,7s,8ar)-4-[(z)-2,4-dimethyloct-2-enoyl]oxy-7-(1-formylvinyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid

Structural Information

Molecular Formula
C25H34O6
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=O)C)C(=O)O
InChI
InChI=1S/C25H34O6/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/h11-12,14-15,18-19,22H,4,6-10,13H2,1-3,5H3,(H,28,29)/b16-11-/t15?,18-,19+,22+,25+/m0/s1
InChIKey
UIXJDFDDMXCJCT-RPYWXFKLSA-N
Compound name
(1S,4R,7S,8aR)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

430.23553 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.24281 200.2
[M+Na]+ 453.22475 202.2
[M-H]- 429.22825 200.9
[M+NH4]+ 448.26935 211.9
[M+K]+ 469.19869 199.3
[M+H-H2O]+ 413.23279 195.0
[M+HCOO]- 475.23373 209.1
[M+CH3COO]- 489.24938 231.2
[M+Na-2H]- 451.21020 193.1
[M]+ 430.23498 200.3
[M]- 430.23608 200.3
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.