CID 101746965

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

Structural Information

Molecular Formula
C31H58O11
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](CO2)O)O)O)O)O)O)O
InChI
InChI=1S/C31H58O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(33)41-29-26(37)24(35)25(36)27(38)30(29)42-31-28(39)23(34)21(32)20-40-31/h21,23-32,34-39H,2-20H2,1H3/t21-,23+,24+,25+,26-,27-,28-,29-,30+,31+/m1/s1
InChIKey
XBMWPUJNCJDGGT-ITEDOLGASA-N
Compound name
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3979 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.40518 247.7
[M+Na]+ 629.38712 242.8
[M-H]- 605.39062 241.9
[M+NH4]+ 624.43172 238.3
[M+K]+ 645.36106 240.9
[M+H-H2O]+ 589.39516 238.8
[M+HCOO]- 651.39610 260.5
[M+CH3COO]- 665.41175 254.0
[M+Na-2H]- 627.37257 235.4
[M]+ 606.39735 250.1
[M]- 606.39845 250.1
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.