CID 172429274

Chebi:142160

Structural Information

Molecular Formula
C45H80N2O26S
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)O)O)O)O)NC=O)O
InChI
InChI=1S/C45H80N2O26S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(54)24(46-22-52)21-65-43-35(59)33(57)39(28(19-50)68-43)71-44-36(60)34(58)38(29(20-51)69-44)70-42-30(47-23(2)53)40(31(55)26(17-48)66-42)72-45-37(61)41(73-74(62,63)64)32(56)27(18-49)67-45/h15-16,22,24-45,48-51,54-61H,3-14,17-21H2,1-2H3,(H,46,52)(H,47,53)(H,62,63,64)/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
IVENBHZMPRNQAK-VLTYIOLKSA-N
Compound name
[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1096.472 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1097.4793 315.8
[M+Na]+ 1119.4612 313.4
[M-H]- 1095.4647 314.1
[M+NH4]+ 1114.5058 315.4
[M+K]+ 1135.4352 312.4
[M+H-H2O]+ 1079.4693 311.5
[M+HCOO]- 1141.4702 315.4
[M+CH3COO]- 1155.4859 317.5
[M+Na-2H]- 1117.4467 347.5
[M]+ 1096.4715 316.1
[M]- 1096.4725 316.1
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.