CID 132594567

3-[3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyundecanoyloxy]decanoic acid

Structural Information

Molecular Formula
C27H50O9
SMILES
CCCCCCCCC(CC(=O)OC(CCCCCCC)CC(=O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O
InChI
InChI=1S/C27H50O9/c1-4-6-8-10-12-14-16-21(36-27-26(33)25(32)24(31)19(3)34-27)18-23(30)35-20(17-22(28)29)15-13-11-9-7-5-2/h19-21,24-27,31-33H,4-18H2,1-3H3,(H,28,29)/t19-,20?,21?,24-,25+,26+,27-/m0/s1
InChIKey
NGNCBDCGTXYZBV-ALOCDAIASA-N
Compound name
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyundecanoyloxy]decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.34546 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.35274 230.6
[M+Na]+ 541.33468 232.8
[M-H]- 517.33818 224.9
[M+NH4]+ 536.37928 230.3
[M+K]+ 557.30862 226.9
[M+H-H2O]+ 501.34272 222.6
[M+HCOO]- 563.34366 237.0
[M+CH3COO]- 577.35931 241.9
[M+Na-2H]- 539.32013 219.6
[M]+ 518.34491 226.1
[M]- 518.34601 226.1
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.