CID 171121059

Rhodobacter capsulatus lipid a

Structural Information

Molecular Formula
C74H134N2O24P2
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)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCC)O
InChI
InChI=1S/C74H134N2O24P2/c1-6-11-16-21-25-28-32-37-40-45-56(78)50-62(81)75-67-71(97-65(84)52-58(80)47-42-36-31-24-19-14-9-4)69(86)61(96-74(67)100-102(90,91)92)55-93-73-68(76-63(82)51-57(79)46-41-38-33-29-26-22-17-12-7-2)72(70(60(54-77)95-73)99-101(87,88)89)98-66(85)53-59(48-43-35-20-15-10-5)94-64(83)49-44-39-34-30-27-23-18-13-8-3/h30,34,58-61,67-74,77,80,86H,6-29,31-33,35-55H2,1-5H3,(H,75,81)(H,76,82)(H2,87,88,89)(H2,90,91,92)/b34-30-/t58-,59-,60-,61-,67-,68-,69-,70-,71-,72-,73-,74-/m1/s1
InChIKey
SNMOHKBRTYQJQE-ORTWDDADSA-N
Compound name
[(2R,3S,4R,5R,6R)-2-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-[(Z)-dodec-5-enoyl]oxydecanoyl]oxy-6-(hydroxymethyl)-3-(3-oxotetradecanoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxydodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1496.8801 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1497.8874 383.0
[M+Na]+ 1519.8693 378.5
[M-H]- 1495.8728 388.6
[M+NH4]+ 1514.9139 382.1
[M+K]+ 1535.8433 368.0
[M+H-H2O]+ 1479.8774 367.1
[M+HCOO]- 1541.8783 380.8
[M+CH3COO]- 1555.8940 381.2
[M+Na-2H]- 1517.8548 414.8
[M]+ 1496.8796 380.9
[M]- 1496.8806 380.9
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.