CID 11143436

A 26771b

Structural Information

Molecular Formula
C20H30O7
SMILES
C[C@@H]1CCCCCCCCC[C@@H](C(=O)/C=C/C(=O)O1)OC(=O)CCC(=O)O
InChI
InChI=1S/C20H30O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15,17H,2-10,12,14H2,1H3,(H,22,23)/b13-11+/t15-,17+/m1/s1
InChIKey
CAOCHWFVLJETKN-SADTYBKJSA-N
Compound name
4-[[(3E,6S,16R)-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

382.19916 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.206436 187.0
[M+Na]+ 405.188378 188.3
[M-H]- 381.191884 187.5
[M+NH4]+ 400.232983 193.1
[M+K]+ 421.162318 188.6
[M+H-H2O]+ 365.196420 184.0
[M+HCOO]- 427.197361 198.4
[M+CH3COO]- 441.213011 207.1
[M+Na-2H]- 403.173826 182.6
[M]+ 382.19861142 180.9
[M]- 382.19970858 180.9
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

patents stripe