CID 101746961

[(1r,2r,3s,4s,5r,6s)-2,3,4,5-tetrahydroxy-6-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] 14-methylpentadecanoate

Structural Information

Molecular Formula
C27H50O11
SMILES
CC(C)CCCCCCCCCCCCC(=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/C27H50O11/c1-16(2)13-11-9-7-5-3-4-6-8-10-12-14-18(29)37-25-22(33)20(31)21(32)23(34)26(25)38-27-24(35)19(30)17(28)15-36-27/h16-17,19-28,30-35H,3-15H2,1-2H3/t17-,19+,20+,21+,22-,23-,24-,25-,26+,27+/m1/s1
InChIKey
JCSVZMVKNJKNIY-SGCBNLSYSA-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] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.3353 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.34258 232.3
[M+Na]+ 573.32452 229.0
[M-H]- 549.32802 227.4
[M+NH4]+ 568.36912 231.0
[M+K]+ 589.29846 228.4
[M+H-H2O]+ 533.33256 224.4
[M+HCOO]- 595.33350 231.9
[M+CH3COO]- 609.34915 243.9
[M+Na-2H]- 571.30997 220.5
[M]+ 550.33475 232.8
[M]- 550.33585 232.8
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.