CID 131802275

Dg(i-14:0/13:0/0:0)

Structural Information

Molecular Formula
C30H58O5
SMILES
CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C30H58O5/c1-4-5-6-7-8-9-10-15-18-21-24-30(33)35-28(25-31)26-34-29(32)23-20-17-14-12-11-13-16-19-22-27(2)3/h27-28,31H,4-26H2,1-3H3/t28-/m0/s1
InChIKey
RZIZCDOTRUSVIV-NDEPHWFRSA-N
Compound name
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.42844 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.43572 235.1
[M+Na]+ 521.41766 241.1
[M-H]- 497.42116 224.7
[M+NH4]+ 516.46226 238.8
[M+K]+ 537.39160 240.8
[M+H-H2O]+ 481.42570 236.5
[M+HCOO]- 543.42664 236.9
[M+CH3COO]- 557.44229 245.1
[M+Na-2H]- 519.40311 221.9
[M]+ 498.42789 235.0
[M]- 498.42899 235.0
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.