CID 131799496

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

Structural Information

Molecular Formula
C29H56O5
SMILES
CC(C)CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC(C)C)O
InChI
InChI=1S/C29H56O5/c1-25(2)19-15-11-7-5-9-13-17-21-28(31)33-23-27(30)24-34-29(32)22-18-14-10-6-8-12-16-20-26(3)4/h25-27,30H,5-24H2,1-4H3
InChIKey
KTKLCHSWUQUROJ-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(11-methyldodecanoyloxy)propyl] 11-methyldodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.41278 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.42006 236.7
[M+Na]+ 507.40200 237.6
[M+NH4]+ 502.44660 239.3
[M+K]+ 523.37594 236.2
[M-H]- 483.40550 226.6
[M+Na-2H]- 505.38745 238.3
[M]+ 484.41223 234.0
[M]- 484.41333 234.0
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

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