CID 49768166

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

Structural Information

Molecular Formula
C27H30N4O8S
SMILES
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)NC(=NCC2=CC=CC=C2)NC3=NC4=C(S3)C=C(C=C4)OC
InChI
InChI=1S/C27H30N4O8S/c1-15(32)37-21-14-36-25(24(39-17(3)34)23(21)38-16(2)33)30-26(28-13-18-8-6-5-7-9-18)31-27-29-20-11-10-19(35-4)12-22(20)40-27/h5-12,21,23-25H,13-14H2,1-4H3,(H2,28,29,30,31)/t21-,23+,24-,25-/m1/s1
InChIKey
COMVSGDYFQACBD-RVFVQDDPSA-N
Compound name
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[N'-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)carbamimidoyl]amino]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.1784 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.18568 232.3
[M+Na]+ 593.16762 233.7
[M-H]- 569.17112 242.7
[M+NH4]+ 588.21222 235.5
[M+K]+ 609.14156 234.1
[M+H-H2O]+ 553.17566 222.2
[M+HCOO]- 615.17660 246.6
[M+CH3COO]- 629.19225 259.3
[M+Na-2H]- 591.15307 230.8
[M]+ 570.17785 240.6
[M]- 570.17895 240.6
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.