CID 131802115

Dg(10:0/i-14:0/0:0)

Structural Information

Molecular Formula
C27H52O5
SMILES
CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC(C)C
InChI
InChI=1S/C27H52O5/c1-4-5-6-7-10-14-17-20-26(29)31-23-25(22-28)32-27(30)21-18-15-12-9-8-11-13-16-19-24(2)3/h24-25,28H,4-23H2,1-3H3/t25-/m0/s1
InChIKey
OOUDVTGUYIZLFU-VWLOTQADSA-N
Compound name
[(2S)-1-decanoyloxy-3-hydroxypropan-2-yl] 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

456.38147 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.388746 224.3
[M+Na]+ 479.370688 230.9
[M-H]- 455.374194 215.1
[M+NH4]+ 474.415293 228.1
[M+K]+ 495.344628 229.3
[M+H-H2O]+ 439.378730 226.1
[M+HCOO]- 501.379671 227.3
[M+CH3COO]- 515.395321 236.6
[M+Na-2H]- 477.356136 212.5
[M]+ 456.38092142 224.5
[M]- 456.38201858 224.5
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.