CID 131778274

Tg(8:0/8:0/i-12:0)

Structural Information

Molecular Formula
C31H58O6
SMILES
CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCC
InChI
InChI=1S/C31H58O6/c1-5-7-9-13-18-22-29(32)35-25-28(37-31(34)24-20-14-10-8-6-2)26-36-30(33)23-19-16-12-11-15-17-21-27(3)4/h27-28H,5-26H2,1-4H3/t28-/m0/s1
InChIKey
XBIYZIDGFSGBTD-NDEPHWFRSA-N
Compound name
[(2S)-2,3-di(octanoyloxy)propyl] 10-methylundecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

526.42334 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.43062 239.8
[M+Na]+ 549.41256 247.3
[M-H]- 525.41606 232.5
[M+NH4]+ 544.45716 248.5
[M+K]+ 565.38650 247.3
[M+H-H2O]+ 509.42060 243.1
[M+HCOO]- 571.42154 241.5
[M+CH3COO]- 585.43719 251.5
[M+Na-2H]- 547.39801 227.8
[M]+ 526.42279 241.2
[M]- 526.42389 241.2
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.