CID 172429276

Chebi:142172

Structural Information

Molecular Formula
C45H80N2O29S2
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OS(=O)(=O)O)O)NC(=O)C)OS(=O)(=O)O)O)O)O)NC=O)O
InChI
InChI=1S/C45H80N2O29S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(54)24(46-22-52)21-67-43-34(58)33(57)37(28(19-50)70-43)72-45-36(60)41(76-78(64,65)66)38(29(20-51)71-45)73-42-30(47-23(2)53)39(31(55)26(17-48)68-42)74-44-35(59)40(75-77(61,62)63)32(56)27(18-49)69-44/h15-16,22,24-45,48-51,54-60H,3-14,17-21H2,1-2H3,(H,46,52)(H,47,53)(H,61,62,63)(H,64,65,66)/b16-15+/t24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37+,38-,39+,40-,41+,42-,43+,44-,45-/m0/s1
InChIKey
DBHYWGHNEGSMHP-UTBJLAOGSA-N
Compound name
[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1176.4288 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1177.4361 319.9
[M+Na]+ 1199.4180 318.9
[M-H]- 1175.4215 320.4
[M+NH4]+ 1194.4626 320.4
[M+K]+ 1215.3920 316.0
[M+H-H2O]+ 1159.4261 316.7
[M+HCOO]- 1221.4270 320.3
[M+CH3COO]- 1235.4427 322.1
[M+Na-2H]- 1197.4035 351.1
[M]+ 1176.4283 321.6
[M]- 1176.4293 321.6
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.