CID 464307

183855-12-1

Structural Information

Molecular Formula
C45H40Cl2N6O5
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=NC=C(C=C4)Cl)CC5=CC(=CC=C5)C(=O)NC6=NC=C(C=C6)Cl)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C45H40Cl2N6O5/c46-35-17-19-39(48-25-35)50-43(56)33-15-7-13-31(21-33)27-52-37(23-29-9-3-1-4-10-29)41(54)42(55)38(24-30-11-5-2-6-12-30)53(45(52)58)28-32-14-8-16-34(22-32)44(57)51-40-20-18-36(47)26-49-40/h1-22,25-26,37-38,41-42,54-55H,23-24,27-28H2,(H,48,50,56)(H,49,51,57)/t37-,38-,41+,42+/m1/s1
InChIKey
WCWRSOYUXMDNSR-VNXDFUDDSA-N
Compound name
N-(5-chloropyridin-2-yl)-3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-[(5-chloropyridin-2-yl)carbamoyl]phenyl]methyl]-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

814.2437 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.25098 286.3
[M+Na]+ 837.23292 288.8
[M-H]- 813.23642 297.6
[M+NH4]+ 832.27752 274.1
[M+K]+ 853.20686 287.8
[M+H-H2O]+ 797.24096 267.4
[M+HCOO]- 859.24190 285.7
[M+CH3COO]- 873.25755 285.0
[M+Na-2H]- 835.21837 280.6
[M]+ 814.24315 284.4
[M]- 814.24425 284.4
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.