CID 464299

183854-15-1

Structural Information

Molecular Formula
C45H42N6O5
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=CC=NC=C4)CC5=CC(=CC=C5)C(=O)NC6=CC=NC=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C45H42N6O5/c52-41-39(27-31-9-3-1-4-10-31)50(29-33-13-7-15-35(25-33)43(54)48-37-17-21-46-22-18-37)45(56)51(40(42(41)53)28-32-11-5-2-6-12-32)30-34-14-8-16-36(26-34)44(55)49-38-19-23-47-24-20-38/h1-26,39-42,52-53H,27-30H2,(H,46,48,54)(H,47,49,55)/t39-,40-,41+,42+/m1/s1
InChIKey
QERMHAOACKVOPG-GLGKVNTQSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[[3-(pyridin-4-ylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-pyridin-4-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

746.32166 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.32894 280.9
[M+Na]+ 769.31088 279.3
[M-H]- 745.31438 292.7
[M+NH4]+ 764.35548 268.3
[M+K]+ 785.28482 277.8
[M+H-H2O]+ 729.31892 262.6
[M+HCOO]- 791.31986 287.8
[M+CH3COO]- 805.33551 279.1
[M+Na-2H]- 767.29633 276.5
[M]+ 746.32111 272.9
[M]- 746.32221 272.9
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.