CID 73416179

Tg(8:0/10:0/10:0)

Structural Information

Molecular Formula
C31H58O6
SMILES
CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCC
InChI
InChI=1S/C31H58O6/c1-4-7-10-13-15-18-21-24-30(33)36-27-28(26-35-29(32)23-20-17-12-9-6-3)37-31(34)25-22-19-16-14-11-8-5-2/h28H,4-27H2,1-3H3/t28-/m0/s1
InChIKey
KHOXIGZKRZJQTF-NDEPHWFRSA-N
Compound name
[(2S)-2-decanoyloxy-3-octanoyloxypropyl] decanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

526.42334 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.43062 240.3
[M+Na]+ 549.41256 247.3
[M-H]- 525.41606 231.5
[M+NH4]+ 544.45716 247.4
[M+K]+ 565.38650 246.8
[M+H-H2O]+ 509.42060 243.1
[M+HCOO]- 571.42154 244.3
[M+CH3COO]- 585.43719 250.7
[M+Na-2H]- 547.39801 227.6
[M]+ 526.42279 241.5
[M]- 526.42389 241.5
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

patents stripe