CID 54685915

Rk-682 na salt

Structural Information

Molecular Formula
C21H36O5
SMILES
CCCCCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O
InChI
InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h18,22,24H,2-16H2,1H3
InChIKey
KZTSLHQKWLYYAC-UHFFFAOYSA-N
Compound name
4-hexadecanoyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

127
Patents

368.2563 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.26358 195.5
[M+Na]+ 391.24552 198.4
[M-H]- 367.24902 195.2
[M+NH4]+ 386.29012 207.2
[M+K]+ 407.21946 195.0
[M+H-H2O]+ 351.25356 188.8
[M+HCOO]- 413.25450 211.6
[M+CH3COO]- 427.27015 215.6
[M+Na-2H]- 389.23097 191.2
[M]+ 368.25575 202.1
[M]- 368.25685 202.1
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.