CID 129738122

N-carboxyethylchitosan

Structural Information

Molecular Formula
C21H39N3O15
SMILES
CC(C(=O)O)N[C@@H]1[C@H](C([C@H](O[C@H]1OC2[C@H](O[C@H]([C@@H]([C@H]2O)N)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N)O
InChI
InChI=1S/C21H39N3O15/c1-5(18(32)33)24-11-15(31)17(38-20-10(23)13(29)12(28)6(2-25)36-20)8(4-27)37-21(11)39-16-7(3-26)35-19(34)9(22)14(16)30/h5-17,19-21,24-31,34H,2-4,22-23H2,1H3,(H,32,33)/t5?,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16?,17?,19-,20+,21+/m1/s1
InChIKey
HWXFPPWKENIALY-ZICVLCACSA-N
Compound name
2-[[(2S,3R,4R,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

573.2381 Da
Monoisotopic Mass

-9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.24538 225.6
[M+Na]+ 596.22732 225.7
[M+NH4]+ 591.27192 225.9
[M+K]+ 612.20126 228.6
[M-H]- 572.23082 218.4
[M+Na-2H]- 594.21277 244.8
[M]+ 573.23755 223.9
[M]- 573.23865 223.9
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.