CID 68625832

2-o-palmitoyl-alpha,alpha-trehalose

Structural Information

Molecular Formula
C28H52O12
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O)O
InChI
InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)39-26-24(35)22(33)19(17-30)38-28(26)40-27-25(36)23(34)21(32)18(16-29)37-27/h18-19,21-30,32-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKey
GLYYYZAOVVFGDK-FJUFGMPQSA-N
Compound name
[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

580.3459 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.35318 240.3
[M+Na]+ 603.33512 236.6
[M-H]- 579.33862 235.9
[M+NH4]+ 598.37972 231.3
[M+K]+ 619.30906 236.6
[M+H-H2O]+ 563.34316 231.3
[M+HCOO]- 625.34410 256.5
[M+CH3COO]- 639.35975 248.7
[M+Na-2H]- 601.32057 230.3
[M]+ 580.34535 243.9
[M]- 580.34645 243.9
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

patents stripe