CID 10619050

Schembl30486027

Structural Information

Molecular Formula
C21H36O5
SMILES
C[C@H]1[C@@H]([C@@H](OC1=O)CCCCCCCCCCCCCC(=O)C)C(=O)O
InChI
InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h17-19H,3-15H2,1-2H3,(H,23,24)/t17-,18-,19-/m0/s1
InChIKey
SPGPUDJMXMJNCU-FHWLQOOXSA-N
Compound name
(2S,3S,4S)-4-methyl-5-oxo-2-(14-oxopentadecyl)oxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

368.2563 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.26358 195.4
[M+Na]+ 391.24552 197.9
[M-H]- 367.24902 196.3
[M+NH4]+ 386.29012 207.7
[M+K]+ 407.21946 195.4
[M+H-H2O]+ 351.25356 189.0
[M+HCOO]- 413.25450 210.9
[M+CH3COO]- 427.27015 218.5
[M+Na-2H]- 389.23097 189.6
[M]+ 368.25575 201.2
[M]- 368.25685 201.2
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