CID 101070487

(z)-11-(5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl)undec-9-enoic acid

Structural Information

Molecular Formula
C18H30O4
SMILES
CC12CCCC(O1)C(O2)C/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H30O4/c1-18-14-10-12-16(22-18)15(21-18)11-8-6-4-2-3-5-7-9-13-17(19)20/h6,8,15-16H,2-5,7,9-14H2,1H3,(H,19,20)/b8-6-
InChIKey
QTQVTFPENXCJKW-VURMDHGXSA-N
Compound name
(Z)-11-(5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl)undec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.21442 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.22170 179.0
[M+Na]+ 333.20364 181.9
[M-H]- 309.20714 179.7
[M+NH4]+ 328.24824 195.5
[M+K]+ 349.17758 180.1
[M+H-H2O]+ 293.21168 174.0
[M+HCOO]- 355.21262 191.7
[M+CH3COO]- 369.22827 203.5
[M+Na-2H]- 331.18909 180.9
[M]+ 310.21387 181.4
[M]- 310.21497 181.4
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.