CID 20842011

Ns00054469

Structural Information

Molecular Formula
C84H158O15
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@@]([C@H]1OC(=O)CCCCCCCCCCCCCCCCC)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)CO
InChI
InChI=1S/C84H158O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-74(88)94-79-73(70-86)98-84(71-87,82(79)97-77(91)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)99-83-81(96-76(90)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80(78(92)72(69-85)93-83)95-75(89)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h72-73,78-83,85-87,92H,5-71H2,1-4H3/t72-,73-,78-,79-,80+,81-,82+,83-,84+/m1/s1
InChIKey
VOVRXBHBUVKXEL-QANBDVPUSA-N
Compound name
[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-di(octadecanoyloxy)oxan-2-yl]oxy-2,5-bis(hydroxymethyl)-4-octadecanoyloxyoxolan-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1407.16 Da
Monoisotopic Mass

31.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1408.167276 410.2
[M+Na]+ 1430.149218 408.4
[M-H]- 1406.152724 396.3
[M+NH4]+ 1425.193823 420.1
[M+K]+ 1446.123158 424.3
[M+H-H2O]+ 1390.157260 411.6
[M+HCOO]- 1452.158201 405.9
[M+CH3COO]- 1466.173851 384.6
[M+Na-2H]- 1428.134666 376.7
[M]+ 1407.15945142 423.3
[M]- 1407.16054858 423.3
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

No patent data available for this compound.