CID 21115252

Ns00066772

Structural Information

Molecular Formula
C76H142O15
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-66(78)85-62-65-72(88-68(80)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74(89-69(81)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)76(90-65,91-73-71(83)70(82)64(61-77)87-75(73)84)63-86-67(79)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h64-65,70-75,77,82-84H,5-63H2,1-4H3/t64-,65-,70-,71+,72-,73-,74+,75+,76+/m1/s1
InChIKey
UJVGSNJDLOJEFD-SMNAISBISA-N
Compound name
[(2R,3R,4S,5S)-3,4-di(hexadecanoyloxy)-5-(hexadecanoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxolan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1295.0349 Da
Monoisotopic Mass

26.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1296.042176 391.0
[M+Na]+ 1318.024118 390.1
[M-H]- 1294.027624 379.7
[M+NH4]+ 1313.068723 400.5
[M+K]+ 1333.998058 403.1
[M+H-H2O]+ 1278.032160 392.7
[M+HCOO]- 1340.033101 389.3
[M+CH3COO]- 1354.048751 369.9
[M+Na-2H]- 1316.009566 359.3
[M]+ 1295.03435142 401.2
[M]- 1295.03544858 401.2
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.