CID 131773487

Schembl31587874

Structural Information

Molecular Formula
C40H76O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC
InChI
InChI=1S/C40H76O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-28-30-33-39(42)45-36-37(46-40(43)34-31-27-12-9-6-3)35-44-38(41)32-29-26-11-8-5-2/h37H,4-36H2,1-3H3/t37-/m1/s1
InChIKey
IHRKXLICEICYIW-DIPNUNPCSA-N
Compound name
[(2R)-2,3-di(octanoyloxy)propyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

652.5642 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.57148 271.5
[M+Na]+ 675.55342 276.9
[M-H]- 651.55692 259.2
[M+NH4]+ 670.59802 278.3
[M+K]+ 691.52736 280.0
[M+H-H2O]+ 635.56146 273.2
[M+HCOO]- 697.56240 271.9
[M+CH3COO]- 711.57805 275.4
[M+Na-2H]- 673.53887 254.8
[M]+ 652.56365 272.5
[M]- 652.56475 272.5
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