CID 163065277

(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl) 4,11-dihydroxydodec-2-enoate

Structural Information

Molecular Formula
C24H40O8
SMILES
CC1CCCCCC(C(=O)CC(C(=O)O1)OC(=O)C=CC(CCCCCCC(C)O)O)O
InChI
InChI=1S/C24H40O8/c1-17(25)10-6-3-4-8-12-19(26)14-15-23(29)32-22-16-21(28)20(27)13-9-5-7-11-18(2)31-24(22)30/h14-15,17-20,22,25-27H,3-13,16H2,1-2H3
InChIKey
HZLJAFNAFLNMKB-UHFFFAOYSA-N
Compound name
(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl) 4,11-dihydroxydodec-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.2723 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.279576 210.1
[M+Na]+ 479.261518 209.3
[M-H]- 455.265024 205.9
[M+NH4]+ 474.306123 212.4
[M+K]+ 495.235458 208.2
[M+H-H2O]+ 439.269560 206.7
[M+HCOO]- 501.270501 216.6
[M+CH3COO]- 515.286151 222.8
[M+Na-2H]- 477.246966 200.8
[M]+ 456.27175142 206.4
[M]- 456.27284858 206.4
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.