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 396.8
[M+Na]+ 1331.9306 395.3
[M-H]- 1307.9341 399.5
[M+NH4]+ 1326.9752 425.0
[M+K]+ 1347.9046 414.6
[M+H-H2O]+ 1291.9387 394.5
[M+HCOO]- 1353.9396 373.6
[M+CH3COO]- 1367.9553 361.3
[M+Na-2H]- 1329.9161 371.0
[M]+ 1308.9409 424.2
[M]- 1308.9419 424.2
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.