CID 12151561

Dtxsid901021478

Structural Information

Molecular Formula
C84H150O19
SMILES
CCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(=O)CCCCCCCC)OC(=O)CCCCCCCC)OC(=O)CCCCCCCC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCC)OC(=O)CCCCCCCC)OC(=O)CCCCCCCC)OC(=O)CCCCCCCC
InChI
InChI=1S/C84H150O19/c1-9-17-25-33-41-49-57-69(85)93-65-67-77(97-71(87)59-51-43-35-27-19-11-3)79(98-72(88)60-52-44-36-28-20-12-4)82(101-75(91)63-55-47-39-31-23-15-7)84(96-67)103-78-68(66-94-70(86)58-50-42-34-26-18-10-2)95-83(102-76(92)64-56-48-40-32-24-16-8)81(100-74(90)62-54-46-38-30-22-14-6)80(78)99-73(89)61-53-45-37-29-21-13-5/h67-68,77-84H,9-66H2,1-8H3/t67-,68-,77-,78-,79+,80+,81-,82-,83-,84+/m1/s1
InChIKey
APDRSIPGCLEMJS-HTDQPAIWSA-N
Compound name
[(2R,3R,4S,5R,6R)-4,5,6-tri(nonanoyloxy)-3-[(2S,3R,4S,5R,6R)-3,4,5-tri(nonanoyloxy)-6-(nonanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl nonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1463.0771 Da
Monoisotopic Mass

27.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1464.0844 433.5
[M+Na]+ 1486.0663 435.8
[M-H]- 1462.0698 432.3
[M+NH4]+ 1481.1109 460.8
[M+K]+ 1502.0403 451.5
[M+H-H2O]+ 1446.0744 441.4
[M+HCOO]- 1508.0753 429.8
[M+CH3COO]- 1522.0910 395.3
[M+Na-2H]- 1484.0518 404.8
[M]+ 1463.0766 457.2
[M]- 1463.0776 457.2
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.