CID 72941632

Yyg0uzi3a0

Structural Information

Molecular Formula
C47H80O12
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)[C@@H]([C@H](C(=O)O)OC(=O)C)OC(=O)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C47H80O12/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(50)55-37-41(38-56-47(54)45(58-40(4)49)44(46(52)53)57-39(3)48)59-43(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41,44-45H,5-18,23-38H2,1-4H3,(H,52,53)/b21-19-,22-20-/t41?,44-,45-/m1/s1
InChIKey
OIQGPWRMFKQDMD-OPFFLVRTSA-N
Compound name
(2R,3R)-2,3-diacetyloxy-4-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.565 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.57228 304.1
[M+Na]+ 859.55422 309.6
[M-H]- 835.55772 303.8
[M+NH4]+ 854.59882 322.5
[M+K]+ 875.52816 315.4
[M+H-H2O]+ 819.56226 307.7
[M+HCOO]- 881.56320 291.7
[M+CH3COO]- 895.57885 298.5
[M+Na-2H]- 857.53967 287.0
[M]+ 836.56445 308.6
[M]- 836.56555 308.6
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.