CID 49768169

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

Structural Information

Molecular Formula
C30H44N4O8S
SMILES
CCCCCCCCCCN=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/C30H44N4O8S/c1-6-7-8-9-10-11-12-13-16-31-29(34-30-32-23-15-14-22(38-5)17-25(23)43-30)33-28-27(42-21(4)37)26(41-20(3)36)24(18-39-28)40-19(2)35/h14-15,17,24,26-28H,6-13,16,18H2,1-5H3,(H2,31,32,33,34)/t24-,26+,27-,28-/m1/s1
InChIKey
OMLIEKCDIPRVTG-KCPYNUOSSA-N
Compound name
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[N'-decyl-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

620.28796 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.29524 250.6
[M+Na]+ 643.27718 249.2
[M-H]- 619.28068 256.4
[M+NH4]+ 638.32178 252.2
[M+K]+ 659.25112 249.1
[M+H-H2O]+ 603.28522 240.4
[M+HCOO]- 665.28616 262.4
[M+CH3COO]- 679.30181 271.1
[M+Na-2H]- 641.26263 245.4
[M]+ 620.28741 262.2
[M]- 620.28851 262.2
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.