CID 501368

1-(3,4-bis-benzyloxy-5-benzyloxymethyl-tetrahydro-furan-2-yl)-5-iodo-1h-indole-2,3-dione

Structural Information

Molecular Formula
C34H30INO6
SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C=C(C=C4)I)C(=O)C3=O)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C34H30INO6/c35-26-16-17-28-27(18-26)30(37)33(38)36(28)34-32(41-21-25-14-8-3-9-15-25)31(40-20-24-12-6-2-7-13-24)29(42-34)22-39-19-23-10-4-1-5-11-23/h1-18,29,31-32,34H,19-22H2/t29-,31-,32-,34-/m1/s1
InChIKey
FAQNGFBIHSBCNE-UVBUXLLRSA-N
Compound name
1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-5-iodoindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.1118 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.11908 242.8
[M+Na]+ 698.10102 240.1
[M-H]- 674.10452 249.7
[M+NH4]+ 693.14562 242.6
[M+K]+ 714.07496 241.2
[M+H-H2O]+ 658.10906 227.3
[M+HCOO]- 720.11000 254.0
[M+CH3COO]- 734.12565 244.8
[M+Na-2H]- 696.08647 226.0
[M]+ 675.11125 243.3
[M]- 675.11235 243.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.