CID 463363

Chembl85294

Structural Information

Molecular Formula
C33H32I2N2O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)I)CC4=CC(=CC=C4)I)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C33H32I2N2O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-32,38-39H,19-22H2/t29-,30-,31+,32+/m1/s1
InChIKey
JRHBADZWYCWKNA-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(3-iodophenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

758.05023 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.05751 252.3
[M+Na]+ 781.03945 242.1
[M-H]- 757.04295 247.9
[M+NH4]+ 776.08405 245.0
[M+K]+ 797.01339 249.8
[M+H-H2O]+ 741.04749 234.0
[M+HCOO]- 803.04843 253.2
[M+CH3COO]- 817.06408 247.3
[M+Na-2H]- 779.02490 231.6
[M]+ 758.04968 241.7
[M]- 758.05078 241.7
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.