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

1711
References

2371
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

patents stripe