CID 165368655

A lipid a

Structural Information

Molecular Formula
C26H42N2O25P2
SMILES
C(CO)C(=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)CCOC=O)NC(=O)CCOC=O)O)OC(=O)CCO
InChI
InChI=1S/C26H42N2O25P2/c29-5-1-15(34)27-19-23(50-17(36)2-6-30)21(38)14(49-26(19)53-55(42,43)44)10-47-25-20(28-16(35)3-7-45-11-32)24(51-18(37)4-8-46-12-33)22(13(9-31)48-25)52-54(39,40)41/h11-14,19-26,29-31,38H,1-10H2,(H,27,34)(H,28,35)(H2,39,40,41)(H2,42,43,44)/t13-,14-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1
InChIKey
HEONEKLRHVVUDL-FTPDMXMMSA-N
Compound name
[(2R,3S,4R,5R,6R)-2-[[(2R,3R,4R,5S,6R)-3-(3-formyloxypropanoylamino)-4-(3-formyloxypropanoyloxy)-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxymethyl]-3-hydroxy-5-(3-hydroxypropanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.1552 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.16248 255.7
[M+Na]+ 867.14442 251.4
[M-H]- 843.14792 256.4
[M+NH4]+ 862.18902 254.4
[M+K]+ 883.11836 248.7
[M+H-H2O]+ 827.15246 245.3
[M+HCOO]- 889.15340 256.0
[M+CH3COO]- 903.16905 259.6
[M+Na-2H]- 865.12987 279.2
[M]+ 844.15465 245.0
[M]- 844.15575 245.0
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.