CID 49768167

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

Structural Information

Molecular Formula
C27H30N4O7S
SMILES
CC1=C2C(=CC=C1)SC(=N2)NC(=NCC3=CC=CC=C3)N[C@H]4[C@@H]([C@H]([C@@H](CO4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H30N4O7S/c1-15-9-8-12-21-22(15)29-27(39-21)31-26(28-13-19-10-6-5-7-11-19)30-25-24(38-18(4)34)23(37-17(3)33)20(14-35-25)36-16(2)32/h5-12,20,23-25H,13-14H2,1-4H3,(H2,28,29,30,31)/t20-,23+,24-,25-/m1/s1
InChIKey
HLBBUDJAQLIAQV-HKTJVKLFSA-N
Compound name
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[N'-benzyl-N-(4-methyl-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

554.18353 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.19081 230.9
[M+Na]+ 577.17275 232.7
[M-H]- 553.17625 241.3
[M+NH4]+ 572.21735 234.9
[M+K]+ 593.14669 232.2
[M+H-H2O]+ 537.18079 220.9
[M+HCOO]- 599.18173 245.0
[M+CH3COO]- 613.19738 257.0
[M+Na-2H]- 575.15820 228.8
[M]+ 554.18298 237.9
[M]- 554.18408 237.9
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.