CID 171121070

Salmonella minnesota lipid a

Structural Information

Molecular Formula
C90H170N2O24P2
SMILES
CCCCCCCCCCC[C@H](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](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O)O)OC(=O)CCCCCCCCCCC
InChI
InChI=1S/C90H170N2O24P2/c1-7-13-19-25-31-37-43-49-55-61-72(109-79(96)64-58-52-46-40-34-28-22-16-10-4)67-77(94)91-83-86(101)85(100)76(113-90(83)116-118(105,106)107)71-108-89-84(92-78(95)68-73(62-56-50-44-38-32-26-20-14-8-2)110-80(97)65-59-53-47-41-35-29-23-17-11-5)88(87(75(70-93)112-89)115-117(102,103)104)114-82(99)69-74(63-57-51-45-39-33-27-21-15-9-3)111-81(98)66-60-54-48-42-36-30-24-18-12-6/h72-76,83-90,93,100-101H,7-71H2,1-6H3,(H,91,94)(H,92,95)(H2,102,103,104)(H2,105,106,107)/t72-,73-,74-,75-,76-,83-,84-,85-,86-,87-,88-,89-,90-/m1/s1
InChIKey
HXVRVSVHBHBYLE-DGVVCEBYSA-N
Compound name
[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-[[(2R,3S,4R,5R,6R)-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1725.1619 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1726.1692 423.6
[M+Na]+ 1748.1511 419.6
[M-H]- 1724.1546 429.0
[M+NH4]+ 1743.1957 422.4
[M+K]+ 1764.1251 407.2
[M+H-H2O]+ 1708.1592 406.8
[M+HCOO]- 1770.1601 420.2
[M+CH3COO]- 1784.1758 417.3
[M+Na-2H]- 1746.1366 456.4
[M]+ 1725.1614 420.9
[M]- 1725.1624 420.9
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.