CID 101746964

[(1r,2r,3s,4s,5r,6s)-2,3,4,5-tetrahydroxy-6-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] 16-methylheptadecanoate

Structural Information

Molecular Formula
C29H54O11
SMILES
CC(C)CCCCCCCCCCCCCCC(=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/C29H54O11/c1-18(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-20(31)39-27-24(35)22(33)23(34)25(36)28(27)40-29-26(37)21(32)19(30)17-38-29/h18-19,21-30,32-37H,3-17H2,1-2H3/t19-,21+,22+,23+,24-,25-,26-,27-,28+,29+/m1/s1
InChIKey
INZOKVKQDRGDDQ-YKCHXJILSA-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] 16-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.36664 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.37392 240.2
[M+Na]+ 601.35586 236.1
[M-H]- 577.35936 235.0
[M+NH4]+ 596.40046 232.5
[M+K]+ 617.32980 235.2
[M+H-H2O]+ 561.36390 232.1
[M+HCOO]- 623.36484 251.5
[M+CH3COO]- 637.38049 249.5
[M+Na-2H]- 599.34131 227.6
[M]+ 578.36609 241.4
[M]- 578.36719 241.4
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.