CID 123907

Lipid x

Structural Information

Molecular Formula
C34H66NO12P
SMILES
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
InChI
InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1
InChIKey
HEHQDWUWJVPREQ-XQJZMFRCSA-N
Compound name
[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-phosphonooxyoxan-4-yl] (3R)-3-hydroxytetradecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

68
References

1133
Patents

711.43225 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.43953 264.5
[M+Na]+ 734.42147 263.8
[M-H]- 710.42497 263.0
[M+NH4]+ 729.46607 264.4
[M+K]+ 750.39541 263.0
[M+H-H2O]+ 694.42951 253.4
[M+HCOO]- 756.43045 265.6
[M+CH3COO]- 770.44610 275.9
[M+Na-2H]- 732.40692 242.2
[M]+ 711.43170 258.4
[M]- 711.43280 258.4
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