CID 171121060

Rhodobacter sphaeroides lipid a

Structural Information

Molecular Formula
C76H140N2O24P2
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)CC(=O)CCCCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCC)O)O)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCC)O)OC(=O)CCCCC/C=C\CCCCCC
InChI
InChI=1S/C76H140N2O24P2/c1-6-11-16-21-25-28-29-32-36-41-46-51-66(85)96-61(50-45-40-35-31-27-23-18-13-8-3)55-65(84)78-70-74(100-68(87)54-60(82)48-42-37-20-15-10-5)72(101-103(89,90)91)62(56-79)97-75(70)95-57-63-71(88)73(99-67(86)53-59(81)49-44-38-33-24-19-14-9-4)69(76(98-63)102-104(92,93)94)77-64(83)52-58(80)47-43-39-34-30-26-22-17-12-7-2/h28-29,59-63,69-76,79,81-82,88H,6-27,30-57H2,1-5H3,(H,77,83)(H,78,84)(H2,89,90,91)(H2,92,93,94)/b29-28-/t59-,60-,61-,62-,63-,69-,70-,71-,72-,73-,74-,75-,76-/m1/s1
InChIKey
CCKKFUQFWHEHKD-DTSHGSGKSA-N
Compound name
[(3R)-1-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-hydroxydecanoyl]oxy-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxydodecanoyl]oxy-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (Z)-tetradec-7-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1526.9271 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1527.9344 389.2
[M+Na]+ 1549.9163 384.7
[M-H]- 1525.9198 394.6
[M+NH4]+ 1544.9609 388.1
[M+K]+ 1565.8903 374.4
[M+H-H2O]+ 1509.9244 373.0
[M+HCOO]- 1571.9253 386.7
[M+CH3COO]- 1585.9410 387.0
[M+Na-2H]- 1547.9018 421.2
[M]+ 1526.9266 386.4
[M]- 1526.9276 386.4
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.