CID 6476300

(2s)-2-[6-methyl-6-[(e)-4,8,8-trimethyl-7,12-dioxo-tridec-3-enyl]dioxan-3-yl]propanoic acid

Structural Information

Molecular Formula
C24H40O6
SMILES
C[C@@H](C1CCC(OO1)(C)CC/C=C(\C)/CCC(=O)C(C)(C)CCCC(=O)C)C(=O)O
InChI
InChI=1S/C24H40O6/c1-17(11-12-21(26)23(4,5)14-8-10-18(2)25)9-7-15-24(6)16-13-20(29-30-24)19(3)22(27)28/h9,19-20H,7-8,10-16H2,1-6H3,(H,27,28)/b17-9+/t19-,20?,24?/m0/s1
InChIKey
UCWHHFGTUDDROG-ZXCOLPDASA-N
Compound name
(2S)-2-[6-methyl-6-[(E)-4,8,8-trimethyl-7,12-dioxotridec-3-enyl]dioxan-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.2825 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.28978 205.3
[M+Na]+ 447.27172 205.1
[M-H]- 423.27522 206.1
[M+NH4]+ 442.31632 213.5
[M+K]+ 463.24566 205.8
[M+H-H2O]+ 407.27976 200.0
[M+HCOO]- 469.28070 212.9
[M+CH3COO]- 483.29635 229.1
[M+Na-2H]- 445.25717 201.2
[M]+ 424.28195 209.0
[M]- 424.28305 209.0
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.