CID 44149645

Sucrose pentalaurate

Structural Information

Molecular Formula
C72H132O16
SMILES
CCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)CCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C72H132O16/c1-6-11-16-21-26-31-36-41-46-51-61(74)81-57-60-68(84-63(76)53-48-43-38-33-28-23-18-13-8-3)70(86-65(78)55-50-45-40-35-30-25-20-15-10-5)72(87-60,58-82-62(75)52-47-42-37-32-27-22-17-12-7-2)88-71-69(67(80)66(79)59(56-73)83-71)85-64(77)54-49-44-39-34-29-24-19-14-9-4/h59-60,66-71,73,79-80H,6-58H2,1-5H3/t59-,60-,66-,67+,68-,69-,70+,71-,72+/m1/s1
InChIKey
HKUQYGCLGSOOKR-ASBBTYHDSA-N
Compound name
[(2R,3R,4S,5S)-3,4-di(dodecanoyloxy)-5-[(2R,3R,4S,5S,6R)-3-dodecanoyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(dodecanoyloxymethyl)oxolan-2-yl]methyl dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

1252.9515 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1253.9588 385.4
[M+Na]+ 1275.9407 386.6
[M-H]- 1251.9442 378.7
[M+NH4]+ 1270.9853 399.6
[M+K]+ 1291.9147 397.9
[M+H-H2O]+ 1235.9488 389.1
[M+HCOO]- 1297.9497 384.9
[M+CH3COO]- 1311.9654 364.5
[M+Na-2H]- 1273.9262 356.1
[M]+ 1252.9510 397.0
[M]- 1252.9520 397.0
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

patents stripe