CID 101746972

[(1r,2r,3s,4s,5r,6s)-2,3,4,5-tetrahydroxy-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate

Structural Information

Molecular Formula
C32H60O12
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C32H60O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(34)43-30-27(39)25(37)26(38)28(40)31(30)44-32-29(41)24(36)23(35)21(20-33)42-32/h21,23-33,35-41H,2-20H2,1H3/t21-,23-,24+,25+,26+,27-,28-,29-,30-,31+,32+/m1/s1
InChIKey
WTFWLQSLGMCEJJ-IFCHATMTSA-N
Compound name
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.40845 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.41573 252.9
[M+Na]+ 659.39767 249.5
[M-H]- 635.40117 245.9
[M+NH4]+ 654.44227 243.9
[M+K]+ 675.37161 246.2
[M+H-H2O]+ 619.40571 244.1
[M+HCOO]- 681.40665 265.2
[M+CH3COO]- 695.42230 259.1
[M+Na-2H]- 657.38312 239.7
[M]+ 636.40790 245.2
[M]- 636.40900 245.2
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.