CID 122202

4mu-nana

Structural Information

Molecular Formula
C21H25NO11
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)C([C@@H](CO)O)O)NC(=O)C)O)C(=O)O
InChI
InChI=1S/C21H25NO11/c1-9-5-16(27)31-15-6-11(3-4-12(9)15)32-21(20(29)30)7-13(25)17(22-10(2)24)19(33-21)18(28)14(26)8-23/h3-6,13-14,17-19,23,25-26,28H,7-8H2,1-2H3,(H,22,24)(H,29,30)/t13-,14+,17+,18?,19+,21+/m0/s1
InChIKey
KKDWIUJBUSOPGC-KPPVFQKOSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-methyl-2-oxochromen-7-yl)oxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

49
References

391
Patents

467.14276 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.15004 202.3
[M+Na]+ 490.13198 208.0
[M+NH4]+ 485.17658 203.8
[M+K]+ 506.10592 208.0
[M-H]- 466.13548 202.2
[M+Na-2H]- 488.11743 200.8
[M]+ 467.14221 202.4
[M]- 467.14331 202.4
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