CID 137349712

Lipoteichoic acid

Structural Information

Molecular Formula
C39H70N2O13
SMILES
CCCCCCC/C=C/CCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)N)O)NC(=O)C)O)COC(=O)CCCCCC
InChI
InChI=1S/C39H70N2O13/c1-5-7-9-11-12-13-14-15-16-17-18-20-22-31(45)52-28(24-49-30(44)21-19-10-8-6-2)25-50-39-36(48)37(34(46)29(23-42)53-39)54-38-33(41-27(4)43)35(47)32(40)26(3)51-38/h14-15,26,28-29,32-39,42,46-48H,5-13,16-25,40H2,1-4H3,(H,41,43)/b15-14+/t26-,28-,29-,32+,33-,34-,35+,36-,37+,38+,39+/m1/s1
InChIKey
PANDRCFROUDETH-YLSOAJEOSA-N
Compound name
[(2S)-1-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-heptanoyloxypropan-2-yl] (E)-pentadec-7-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1706
References

0
Patents

774.4878 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.49508 275.2
[M+Na]+ 797.47702 274.4
[M-H]- 773.48052 280.3
[M+NH4]+ 792.52162 280.2
[M+K]+ 813.45096 269.1
[M+H-H2O]+ 757.48506 262.5
[M+HCOO]- 819.48600 286.6
[M+CH3COO]- 833.50165 297.3
[M+Na-2H]- 795.46247 303.6
[M]+ 774.48725 283.6
[M]- 774.48835 283.6
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

No patent data available for this compound.