CID 13831140

Lipid a disaccharide

Structural Information

Molecular Formula
C68H129N2O20P
SMILES
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
InChI
InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1
InChIKey
HLDJGHAAKRKPAV-QDORLFPLSA-N
Compound name
[(2R,3R,4R,5S,6R)-5-hydroxy-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-4-yl] (3R)-3-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

143
Patents

1324.8876 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1325.8949 377.9
[M+Na]+ 1347.8768 380.5
[M+NH4]+ 1342.9214 380.3
[M+K]+ 1363.8508 373.8
[M-H]- 1323.8803 375.4
[M+Na-2H]- 1345.8623 395.5
[M]+ 1324.8871 380.0
[M]- 1324.8881 380.0
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

patents stripe