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]+ 383.20644 187.0
[M+Na]+ 405.18838 188.3
[M-H]- 381.19188 187.5
[M+NH4]+ 400.23298 193.1
[M+K]+ 421.16232 188.6
[M+H-H2O]+ 365.19642 184.0
[M+HCOO]- 427.19736 198.4
[M+CH3COO]- 441.21301 207.1
[M+Na-2H]- 403.17383 182.6
[M]+ 382.19861 180.9
[M]- 382.19971 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.