CID 137333900

N,n',n''-triacetylchitotrionate

Structural Information

Molecular Formula
C24H41N3O17
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)NC(=O)C)O)CO)CO)O)O
InChI
InChI=1S/C24H41N3O17/c1-7(31)25-13(22(39)40)18(37)20(10(34)4-28)43-24-15(27-9(3)33)19(38)21(12(6-30)42-24)44-23-14(26-8(2)32)17(36)16(35)11(5-29)41-23/h10-21,23-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)(H,39,40)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,23+,24+/m1/s1
InChIKey
VGLQYDNHJOMJBS-XUQOLGQRSA-N
Compound name
(2R,3R,4S,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.2436 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.25088 241.5
[M+Na]+ 666.23282 236.9
[M-H]- 642.23632 239.9
[M+NH4]+ 661.27742 241.1
[M+K]+ 682.20676 237.6
[M+H-H2O]+ 626.24086 228.9
[M+HCOO]- 688.24180 242.6
[M+CH3COO]- 702.25745 246.4
[M+Na-2H]- 664.21827 272.8
[M]+ 643.24305 252.1
[M]- 643.24415 252.1
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.