CID 464308

183860-49-3

Structural Information

Molecular Formula
C45H38Cl4N6O5
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=C(C=C(C=N4)Cl)Cl)CC5=CC(=CC=C5)C(=O)NC6=C(C=C(C=N6)Cl)Cl)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C45H38Cl4N6O5/c46-33-21-35(48)41(50-23-33)52-43(58)31-15-7-13-29(17-31)25-54-37(19-27-9-3-1-4-10-27)39(56)40(57)38(20-28-11-5-2-6-12-28)55(45(54)60)26-30-14-8-16-32(18-30)44(59)53-42-36(49)22-34(47)24-51-42/h1-18,21-24,37-40,56-57H,19-20,25-26H2,(H,50,52,58)(H,51,53,59)/t37-,38-,39+,40+/m1/s1
InChIKey
IQDCZKUNYMTBBJ-WESAGZJESA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-[(3,5-dichloropyridin-2-yl)carbamoyl]phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]-N-(3,5-dichloropyridin-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

882.1658 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.17308 281.0
[M+Na]+ 905.15502 286.0
[M-H]- 881.15852 289.5
[M+NH4]+ 900.19962 269.1
[M+K]+ 921.12896 287.2
[M+H-H2O]+ 865.16306 262.3
[M+HCOO]- 927.16400 272.4
[M+CH3COO]- 941.17965 279.4
[M+Na-2H]- 903.14047 273.8
[M]+ 882.16525 281.9
[M]- 882.16635 281.9
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.