CID 4418533

5-acetamido-2-[[6-[5-acetamido-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Structural Information

Molecular Formula
C37H62N2O29
SMILES
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)NC(=O)C)OC4C(C(OC(C4O)OC(C(CO)O)C(C(C=O)O)O)CO)O)CO)O)O)O)O
InChI
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-23(53)26(56)27(57)34(64-18)66-30-17(8-44)63-33(20(25(30)55)39-11(2)46)67-32-24(54)16(7-43)62-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)
InChIKey
SXMGGNXBTZBGLU-UHFFFAOYSA-N
Compound name
5-acetamido-2-[[6-[5-acetamido-6-[3,5-dihydroxy-2-(hydroxymethyl)-6-(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxyoxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

858
Patents

998.3438 Da
Monoisotopic Mass

-11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.35108 287.8
[M+Na]+ 1021.3330 289.7
[M+NH4]+ 1016.3776 291.2
[M+K]+ 1037.3070 292.6
[M-H]- 997.33652 285.3
[M+Na-2H]- 1019.3185 316.2
[M]+ 998.34325 290.0
[M]- 998.34435 290.0
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