CID 469249

Chembl302864

Structural Information

Molecular Formula
C35H34N10O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C4=NNN=N4)CC5=CC(=CC=C5)C6=NNN=N6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C35H34N10O3/c46-31-29(19-23-9-3-1-4-10-23)44(21-25-13-7-15-27(17-25)33-36-40-41-37-33)35(48)45(30(32(31)47)20-24-11-5-2-6-12-24)22-26-14-8-16-28(18-26)34-38-42-43-39-34/h1-18,29-32,46-47H,19-22H2,(H,36,37,40,41)(H,38,39,42,43)/t29-,30-,31+,32+/m1/s1
InChIKey
VONDGXFKSSKVJE-ZRTHHSRSSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[[3-(2H-tetrazol-5-yl)phenyl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

642.28156 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.28884 248.5
[M+Na]+ 665.27078 253.9
[M-H]- 641.27428 256.0
[M+NH4]+ 660.31538 237.3
[M+K]+ 681.24472 245.5
[M+H-H2O]+ 625.27882 229.3
[M+HCOO]- 687.27976 251.4
[M+CH3COO]- 701.29541 248.6
[M+Na-2H]- 663.25623 241.8
[M]+ 642.28101 242.0
[M]- 642.28211 242.0
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.