CID 131802171

Dg(i-12:0/20:0/0:0)

Structural Information

Molecular Formula
C35H68O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C35H68O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-29-35(38)40-33(30-36)31-39-34(37)28-25-22-20-19-21-24-27-32(2)3/h32-33,36H,4-31H2,1-3H3/t33-/m0/s1
InChIKey
PPKUTWHDCCHMHP-XIFFEERXSA-N
Compound name
[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.50665 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.51393 256.8
[M+Na]+ 591.49587 257.2
[M+NH4]+ 586.54047 258.4
[M+K]+ 607.46981 256.8
[M-H]- 567.49937 243.5
[M+Na-2H]- 589.48132 256.1
[M]+ 568.50610 253.3
[M]- 568.50720 253.3
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.