CID 49768164

.beta.-d-xylopyranosylamine, n-[(e)-[(4-methyl-2-benzothiazolyl)imino](propylamino)methyl]-, 2,3,4-triacetate

Structural Information

Molecular Formula
C23H30N4O7S
SMILES
CCCN=C(N[C@H]1[C@@H]([C@H]([C@@H](CO1)OC(=O)C)OC(=O)C)OC(=O)C)NC2=NC3=C(C=CC=C3S2)C
InChI
InChI=1S/C23H30N4O7S/c1-6-10-24-22(27-23-25-18-12(2)8-7-9-17(18)35-23)26-21-20(34-15(5)30)19(33-14(4)29)16(11-31-21)32-13(3)28/h7-9,16,19-21H,6,10-11H2,1-5H3,(H2,24,25,26,27)/t16-,19+,20-,21-/m1/s1
InChIKey
BQEQTYKMXBKKMC-UMSONDCASA-N
Compound name
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propylcarbamimidoyl]amino]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.18353 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.19081 220.1
[M+Na]+ 529.17275 222.6
[M-H]- 505.17625 227.6
[M+NH4]+ 524.21735 226.8
[M+K]+ 545.14669 222.6
[M+H-H2O]+ 489.18079 211.3
[M+HCOO]- 551.18173 234.2
[M+CH3COO]- 565.19738 249.3
[M+Na-2H]- 527.15820 217.3
[M]+ 506.18298 228.3
[M]- 506.18408 228.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.