CID 11966661

132413-50-4

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

37
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 241.4
[M+Na]+ 660.12982 253.3
[M+NH4]+ 655.17442 244.3
[M+K]+ 676.10376 245.6
[M-H]- 636.13332 250.1
[M+Na-2H]- 658.11527 250.9
[M]+ 637.14005 245.7
[M]- 637.14115 245.7
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