CID 486648

14-[[2-[(12-hydroxy-12-oxo-dodecanoyl)amino]-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propanoyl]amino]tetradecanoic acid

Structural Information

Molecular Formula
C35H64N2O12
SMILES
C(CCCCCCC(=O)O)CCCCCCNC(=O)C(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C35H64N2O12/c38-24-27-31(44)32(45)33(46)35(49-27)48-25-26(37-28(39)20-16-12-8-5-6-10-14-18-22-30(42)43)34(47)36-23-19-15-11-7-3-1-2-4-9-13-17-21-29(40)41/h26-27,31-33,35,38,44-46H,1-25H2,(H,36,47)(H,37,39)(H,40,41)(H,42,43)/t26?,27-,31+,32+,33-,35-/m1/s1
InChIKey
OZNAFRWCGKTVBD-GTFBNPCDSA-N
Compound name
14-[[2-(11-carboxyundecanoylamino)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]tetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

704.4459 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.45318 266.8
[M+Na]+ 727.43512 269.2
[M-H]- 703.43862 267.7
[M+NH4]+ 722.47972 265.8
[M+K]+ 743.40906 267.5
[M+H-H2O]+ 687.44316 264.0
[M+HCOO]- 749.44410 262.9
[M+CH3COO]- 763.45975 277.7
[M+Na-2H]- 725.42057 247.3
[M]+ 704.44535 258.3
[M]- 704.44645 258.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.