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

literature stripe

Patent stripe

patents stripe