CID 16077366

A-d-glucopyranoside, (1r,2r,3r,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl 2-deoxy-2-[[[6-(propylthio)-3-pyridinyl]carbonyl]amino]-

Structural Information

Molecular Formula
C22H34N2O10S
SMILES
CCCSC1=NC=C(C=C1)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3C[C@@H]([C@H]([C@H]([C@H]3O)O)O)CO)CO)O)O
InChI
InChI=1S/C22H34N2O10S/c1-2-5-35-14-4-3-10(7-23-14)21(32)24-15-19(30)18(29)13(9-26)34-22(15)33-12-6-11(8-25)16(27)20(31)17(12)28/h3-4,7,11-13,15-20,22,25-31H,2,5-6,8-9H2,1H3,(H,24,32)/t11-,12?,13-,15-,16-,17+,18-,19-,20-,22+/m1/s1
InChIKey
JKJNHIVTGWZVNP-KDVAPZKOSA-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]-6-propylsulfanylpyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.1934 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.20068 216.2
[M+Na]+ 541.18262 215.3
[M-H]- 517.18612 214.4
[M+NH4]+ 536.22722 214.6
[M+K]+ 557.15656 213.1
[M+H-H2O]+ 501.19066 207.6
[M+HCOO]- 563.19160 214.6
[M+CH3COO]- 577.20725 236.7
[M+Na-2H]- 539.16807 209.4
[M]+ 518.19285 214.2
[M]- 518.19395 214.2
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

No patent data available for this compound.