CID 501369

1-(3,4-bis-benzyloxy-5-benzyloxymethyl-tetrahydro-furan-2-yl)-4,6-dibromo-1h-indole-2,3-dione

Structural Information

Molecular Formula
C34H29Br2NO6
SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=CC(=C4)Br)Br)C(=O)C3=O)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C34H29Br2NO6/c35-25-16-26(36)29-27(17-25)37(33(39)30(29)38)34-32(42-20-24-14-8-3-9-15-24)31(41-19-23-12-6-2-7-13-23)28(43-34)21-40-18-22-10-4-1-5-11-22/h1-17,28,31-32,34H,18-21H2/t28-,31-,32-,34-/m1/s1
InChIKey
MNIFIZHNGWQYPV-MCXHKDKDSA-N
Compound name
1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-4,6-dibromoindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

705.03613 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.04341 244.0
[M+Na]+ 728.02535 249.0
[M-H]- 704.02885 259.0
[M+NH4]+ 723.06995 249.9
[M+K]+ 743.99929 238.4
[M+H-H2O]+ 688.03339 249.5
[M+HCOO]- 750.03433 253.8
[M+CH3COO]- 764.04998 250.9
[M+Na-2H]- 726.01080 238.3
[M]+ 705.03558 279.8
[M]- 705.03668 279.8
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.