CID 44152923

Einecs 304-706-2

Structural Information

Molecular Formula
C74H132O18
SMILES
CCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCC)COC(=O)CCCCC(=O)OCC(COC(=O)CCCCCCC)(C(CCCC)CCC(=O)O)C(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI
InChI=1S/C74H132O18/c1-9-17-23-28-30-35-40-47-66(79)85-54-72(15-7,55-86-67(80)48-41-36-31-29-24-18-10-2)56-87-68(81)50-42-43-51-70(83)91-61-74(62(44-22-14-6)52-53-63(75)76,60-90-69(82)49-39-34-27-21-13-5)71(84)92-59-73(16-8,57-88-64(77)45-37-32-25-19-11-3)58-89-65(78)46-38-33-26-20-12-4/h62H,9-61H2,1-8H3,(H,75,76)
InChIKey
JVSNJCQLXFVXTA-UHFFFAOYSA-N
Compound name
4-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-1-[2,2-bis(octanoyloxymethyl)butoxy]-3-octanoyloxy-1-oxopropan-2-yl]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1308.9414 Da
Monoisotopic Mass

21.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1309.9487 387.0
[M+Na]+ 1331.9306 382.7
[M+NH4]+ 1326.9752 400.7
[M+K]+ 1347.9046 391.1
[M-H]- 1307.9341 381.8
[M+Na-2H]- 1329.9161 380.4
[M]+ 1308.9409 388.5
[M]- 1308.9419 388.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.