CID 162623684

Cylexin

Structural Information

Molecular Formula
C36H61NO28
SMILES
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)OC)CO)O)O)O)O)O
InChI
InChI=1S/C36H61NO28/c1-9-17(45)21(49)22(50)32(57-9)63-30-25(53)34(62-28-19(47)13(6-39)58-31(56-3)23(28)51)60-15(8-41)26(30)61-33-24(52)29(20(48)14(7-40)59-33)65-36(35(54)55)4-11(43)16(37-10(2)42)27(64-36)18(46)12(44)5-38/h9,11-34,38-41,43-53H,4-8H2,1-3H3,(H,37,42)(H,54,55)/t9-,11-,12+,13+,14+,15+,16+,17+,18-,19-,20-,21+,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,36-/m0/s1
InChIKey
OJVWCHCGJALQIL-BADDBONTSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

955.338 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.34528 290.4
[M+Na]+ 978.32722 286.9
[M-H]- 954.33072 288.8
[M+NH4]+ 973.37182 290.0
[M+K]+ 994.30116 288.3
[M+H-H2O]+ 938.33526 289.8
[M+HCOO]- 1000.3362 290.6
[M+CH3COO]- 1014.3519 293.2
[M+Na-2H]- 976.31267 322.5
[M]+ 955.33745 288.0
[M]- 955.33855 288.0
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.