CID 21585961

Sucrose, 6'-palmitate

Structural Information

Molecular Formula
C28H52O12
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(31)37-17-20-23(33)26(36)28(18-30,39-20)40-27-25(35)24(34)22(32)19(16-29)38-27/h19-20,22-27,29-30,32-36H,2-18H2,1H3/t19-,20-,22-,23-,24+,25-,26+,27-,28+/m1/s1
InChIKey
DZPKXFNXNJJENH-ZRVLSRDKSA-N
Compound name
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

580.3459 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.35318 236.3
[M+Na]+ 603.33512 233.3
[M-H]- 579.33862 232.2
[M+NH4]+ 598.37972 233.5
[M+K]+ 619.30906 233.1
[M+H-H2O]+ 563.34316 230.3
[M+HCOO]- 625.34410 237.9
[M+CH3COO]- 639.35975 245.4
[M+Na-2H]- 601.32057 228.4
[M]+ 580.34535 241.9
[M]- 580.34645 241.9
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.