CID 49768165

.beta.-d-xylopyranosylamine, n-[(e)-[(6-methoxy-2-benzothiazolyl)imino](isopropylamino)methyl]-, 2,3,4-triacetate

Structural Information

Molecular Formula
C23H30N4O8S
SMILES
CC(C)N/C(=N\[C@H]1[C@@H]([C@H]([C@@H](CO1)OC(=O)C)OC(=O)C)OC(=O)C)/NC2=NC3=C(S2)C=C(C=C3)OC
InChI
InChI=1S/C23H30N4O8S/c1-11(2)24-22(27-23-25-16-8-7-15(31-6)9-18(16)36-23)26-21-20(35-14(5)30)19(34-13(4)29)17(10-32-21)33-12(3)28/h7-9,11,17,19-21H,10H2,1-6H3,(H2,24,25,26,27)/t17-,19+,20-,21-/m1/s1
InChIKey
SKUAFMMEOFSXKZ-GFOJFJKKSA-N
Compound name
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(E)-[[(6-methoxy-1,3-benzothiazol-2-yl)amino]-(propan-2-ylamino)methylidene]amino]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1784 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.18568 221.7
[M+Na]+ 545.16762 223.4
[M-H]- 521.17112 229.2
[M+NH4]+ 540.21222 227.5
[M+K]+ 561.14156 225.1
[M+H-H2O]+ 505.17566 213.1
[M+HCOO]- 567.17660 234.9
[M+CH3COO]- 581.19225 252.6
[M+Na-2H]- 543.15307 218.6
[M]+ 522.17785 230.8
[M]- 522.17895 230.8
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.