CID 6442269

162679-36-9

Structural Information

Molecular Formula
C73H136N2O22P2
SMILES
CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)O)OCC[C@@H](CCCCCCC)O
InChI
InChI=1S/C73H136N2O22P2/c1-7-12-17-22-25-28-31-36-40-45-58(77)53-63(79)74-66-70(90-51-49-57(76)44-39-34-20-15-10-4)68(82)61(94-73(66)97-99(86,87)88)56-92-72-67(75-64(80)54-59(78)46-41-37-32-29-26-23-18-13-8-2)71(69(96-98(83,84)85)62(95-72)55-89-6)91-52-50-60(47-42-35-21-16-11-5)93-65(81)48-43-38-33-30-27-24-19-14-9-3/h30,33,57,60-62,66-73,76,82H,7-29,31-32,34-56H2,1-6H3,(H,74,79)(H,75,80)(H2,83,84,85)(H2,86,87,88)/b33-30-/t57-,60-,61-,62-,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1
InChIKey
GDODKYPBSZCPOO-XFMGTHRKSA-N
Compound name
[(3R)-1-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-3-(3-oxotetradecanoylamino)-5-phosphonooxyoxan-4-yl]oxydecan-3-yl] (Z)-dodec-5-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

47
Patents

1454.906 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1455.9133 399.2
[M+Na]+ 1477.8952 402.0
[M+NH4]+ 1472.9398 401.4
[M+K]+ 1493.8692 394.3
[M-H]- 1453.8987 397.1
[M+Na-2H]- 1475.8807 414.2
[M]+ 1454.9055 401.4
[M]- 1454.9065 401.4
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