CID 16077358

A-d-glucopyranoside, (1r,2r,3r,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl 2-deoxy-2-[(2-thienylcarbonyl)amino]-

Structural Information

Molecular Formula
C18H27NO10S
SMILES
C1[C@@H]([C@H]([C@H]([C@H](C1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C3=CC=CS3)O)O)O)CO
InChI
InChI=1S/C18H27NO10S/c20-5-7-4-8(13(23)16(26)12(7)22)28-18-11(15(25)14(24)9(6-21)29-18)19-17(27)10-2-1-3-30-10/h1-3,7-9,11-16,18,20-26H,4-6H2,(H,19,27)/t7-,8?,9-,11-,12-,13+,14-,15-,16-,18+/m1/s1
InChIKey
XJGVDURJJMRQHB-XSBYBUONSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxan-3-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.13556 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.14284 196.3
[M+Na]+ 472.12478 196.5
[M-H]- 448.12828 196.4
[M+NH4]+ 467.16938 200.6
[M+K]+ 488.09872 194.7
[M+H-H2O]+ 432.13282 190.5
[M+HCOO]- 494.13376 198.1
[M+CH3COO]- 508.14941 220.2
[M+Na-2H]- 470.11023 190.0
[M]+ 449.13501 193.0
[M]- 449.13611 193.0
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

No patent data available for this compound.