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]+ 644.250876 241.5
[M+Na]+ 666.232818 236.9
[M-H]- 642.236324 239.9
[M+NH4]+ 661.277423 241.1
[M+K]+ 682.206758 237.6
[M+H-H2O]+ 626.240860 228.9
[M+HCOO]- 688.241801 242.6
[M+CH3COO]- 702.257451 246.4
[M+Na-2H]- 664.218266 272.8
[M]+ 643.24305142 252.1
[M]- 643.24414858 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.