CID 131802640

Dg(20:0/8:0/0:0)

Structural Information

Molecular Formula
C31H60O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
InChI
InChI=1S/C31H60O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-23-25-30(33)35-28-29(27-32)36-31(34)26-24-21-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m0/s1
InChIKey
KROOFOIWVUCCSW-LJAQVGFWSA-N
Compound name
[(2S)-3-hydroxy-2-octanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

512.4441 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.45138 239.2
[M+Na]+ 535.43332 244.6
[M-H]- 511.43682 226.9
[M+NH4]+ 530.47792 241.3
[M+K]+ 551.40726 244.1
[M+H-H2O]+ 495.44136 239.9
[M+HCOO]- 557.44230 242.9
[M+CH3COO]- 571.45795 247.2
[M+Na-2H]- 533.41877 224.9
[M]+ 512.44355 239.0
[M]- 512.44465 239.0
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

No patent data available for this compound.