CID 448828

Maltosyl-alpha (1,4)-d-gluconhydroximo-1,5-lactam

Structural Information

Molecular Formula
C18H32N2O15
SMILES
C([C@@H]1[C@H]([C@@H]([C@H](C(=N1)NO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1
InChIKey
AHRWQUNEPBVNOT-IVJVVCOPSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3R,4R,5S)-4,5-dihydroxy-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridin-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

516.1803 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.18758 210.5
[M+Na]+ 539.16952 210.3
[M-H]- 515.17302 200.8
[M+NH4]+ 534.21412 208.9
[M+K]+ 555.14346 209.9
[M+H-H2O]+ 499.17756 201.4
[M+HCOO]- 561.17850 211.4
[M+CH3COO]- 575.19415 216.1
[M+Na-2H]- 537.15497 232.2
[M]+ 516.17975 207.2
[M]- 516.18085 207.2
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