CID 171284

4-methyl-umbelliferyl-n-acetyl-chitobiose

Structural Information

Molecular Formula
C26H34N2O13
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)NC(=O)C
InChI
InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)/t16-,17-,19-,20-,21-,22-,23-,24-,25-,26+/m1/s1
InChIKey
UPSFMJHZUCSEHU-JYGUBCOQSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

22265
Patents

582.2061 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.21338 239.8
[M+Na]+ 605.19532 240.8
[M-H]- 581.19882 235.5
[M+NH4]+ 600.23992 240.6
[M+K]+ 621.16926 238.7
[M+H-H2O]+ 565.20336 230.9
[M+HCOO]- 627.20430 242.4
[M+CH3COO]- 641.21995 262.5
[M+Na-2H]- 603.18077 266.4
[M]+ 582.20555 252.0
[M]- 582.20665 252.0
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

patents stripe