CID 11966661

2,3,4,6-tetra-o-benzoyl-beta-d-glucopyranosyl isothiocyanate [for hplc labeling]

Structural Information

Molecular Formula
C35H27NO9S
SMILES
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)N=C=S)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C35H27NO9S/c37-32(23-13-5-1-6-14-23)41-21-27-28(43-33(38)24-15-7-2-8-16-24)29(44-34(39)25-17-9-3-10-18-25)30(31(42-27)36-22-46)45-35(40)26-19-11-4-12-20-26/h1-20,27-31H,21H2/t27-,28-,29+,30-,31-/m1/s1
InChIKey
RITGYQZMPNVVEG-PXPWAULYSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-isothiocyanatooxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

637.1406 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.14788 250.1
[M+Na]+ 660.12982 249.3
[M-H]- 636.13332 264.6
[M+NH4]+ 655.17442 247.4
[M+K]+ 676.10376 248.4
[M+H-H2O]+ 620.13786 236.2
[M+HCOO]- 682.13880 261.7
[M+CH3COO]- 696.15445 264.0
[M+Na-2H]- 658.11527 246.6
[M]+ 637.14005 254.0
[M]- 637.14115 254.0
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

patents stripe