CID 50986251

3,5,7,9,11,13,15,17,19-nonaoxoicosanoate

Structural Information

Molecular Formula
C20H22O11
SMILES
CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)O
InChI
InChI=1S/C20H22O11/c1-11(21)2-12(22)3-13(23)4-14(24)5-15(25)6-16(26)7-17(27)8-18(28)9-19(29)10-20(30)31/h2-10H2,1H3,(H,30,31)
InChIKey
IIQCJOQENFQELS-UHFFFAOYSA-N
Compound name
3,5,7,9,11,13,15,17,19-nonaoxoicosanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

438.1162 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.12348 201.1
[M+Na]+ 461.10542 212.5
[M-H]- 437.10892 211.8
[M+NH4]+ 456.15002 221.2
[M+K]+ 477.07936 208.4
[M+H-H2O]+ 421.11346 208.0
[M+HCOO]- 483.11440 198.3
[M+CH3COO]- 497.13005 229.6
[M+Na-2H]- 459.09087 197.4
[M]+ 438.11565 203.3
[M]- 438.11675 203.3
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.