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
2
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]+ 513.451376 239.2
[M+Na]+ 535.433318 244.6
[M-H]- 511.436824 226.9
[M+NH4]+ 530.477923 241.3
[M+K]+ 551.407258 244.1
[M+H-H2O]+ 495.441360 239.9
[M+HCOO]- 557.442301 242.9
[M+CH3COO]- 571.457951 247.2
[M+Na-2H]- 533.418766 224.9
[M]+ 512.44355142 239.0
[M]- 512.44464858 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.