CID 464309

183856-54-4

Structural Information

Molecular Formula
C45H40Br2N6O5
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)Br)CC5=CC(=CC=C5)C(=O)NC6=NC=C(C=C6)Br)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C45H40Br2N6O5/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
QMNGJVDHBPPPHI-VNXDFUDDSA-N
Compound name
N-(5-bromopyridin-2-yl)-3-[[(4R,5S,6S,7R)-4,7-dibenzyl-3-[[3-[(5-bromopyridin-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

902.1427 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.14998 263.4
[M+Na]+ 925.13192 261.6
[M-H]- 901.13542 274.7
[M+NH4]+ 920.17652 255.2
[M+K]+ 941.10586 254.9
[M+H-H2O]+ 885.13996 262.7
[M+HCOO]- 947.14090 265.8
[M+CH3COO]- 961.15655 263.5
[M+Na-2H]- 923.11737 259.0
[M]+ 902.14215 287.0
[M]- 902.14325 287.0
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.