CID 170855308

(3e,5z,7z)-6-acetyl-8-[(2r,3r,5s)-5-[(2s,4s)-2,4-dimethylhexyl]-3-methyl-tetrahydropyran-2-yl]nona-3,5,7-trienoic acid

Structural Information

Molecular Formula
C25H40O4
SMILES
CC[C@H](C)C[C@H](C)C[C@H]1C[C@H]([C@@H](OC1)/C(=C\C(=C\C=C\CC(=O)O)\C(=O)C)/C)C
InChI
InChI=1S/C25H40O4/c1-7-17(2)12-18(3)13-22-14-19(4)25(29-16-22)20(5)15-23(21(6)26)10-8-9-11-24(27)28/h8-10,15,17-19,22,25H,7,11-14,16H2,1-6H3,(H,27,28)/b9-8+,20-15-,23-10-/t17-,18-,19+,22-,25+/m0/s1
InChIKey
KEYKZJDXTRWBNM-XQTQFBPRSA-N
Compound name
(3E,5Z,7Z)-6-acetyl-8-[(2R,3R,5S)-5-[(2S,4S)-2,4-dimethylhexyl]-3-methyloxan-2-yl]nona-3,5,7-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.29266 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.29994 205.8
[M+Na]+ 427.28188 205.1
[M-H]- 403.28538 205.8
[M+NH4]+ 422.32648 214.3
[M+K]+ 443.25582 202.3
[M+H-H2O]+ 387.28992 199.1
[M+HCOO]- 449.29086 214.2
[M+CH3COO]- 463.30651 227.8
[M+Na-2H]- 425.26733 195.1
[M]+ 404.29211 205.1
[M]- 404.29321 205.1
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.