CID 131802198

Dg(i-13:0/13:0/0:0)

Structural Information

Molecular Formula
C29H56O5
SMILES
CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC(C)C
InChI
InChI=1S/C29H56O5/c1-4-5-6-7-8-9-10-13-17-20-23-29(32)34-27(24-30)25-33-28(31)22-19-16-14-11-12-15-18-21-26(2)3/h26-27,30H,4-25H2,1-3H3/t27-/m0/s1
InChIKey
AEWPIIWROAMSHF-MHZLTWQESA-N
Compound name
[(2S)-1-hydroxy-3-(11-methyldodecanoyloxy)propan-2-yl] tridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.41278 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.42006 231.5
[M+Na]+ 507.40200 237.7
[M-H]- 483.40550 221.5
[M+NH4]+ 502.44660 235.2
[M+K]+ 523.37594 237.0
[M+H-H2O]+ 467.41004 233.0
[M+HCOO]- 529.41098 233.7
[M+CH3COO]- 543.42663 242.3
[M+Na-2H]- 505.38745 218.8
[M]+ 484.41223 231.5
[M]- 484.41333 231.5
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.