CID 469253

Chembl60370

Structural Information

Molecular Formula
C35H35N5O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C4=CC=NN4)CC5=CN=CC=C5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C35H35N5O3/c41-33-31(20-25-9-3-1-4-10-25)39(23-27-13-7-15-29(19-27)30-16-18-37-38-30)35(43)40(24-28-14-8-17-36-22-28)32(34(33)42)21-26-11-5-2-6-12-26/h1-19,22,31-34,41-42H,20-21,23-24H2,(H,37,38)/t31-,32-,33+,34+/m1/s1
InChIKey
MWVDAODXAGANDN-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(pyridin-3-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.274 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.28128 247.0
[M+Na]+ 596.26322 250.0
[M-H]- 572.26672 255.7
[M+NH4]+ 591.30782 242.4
[M+K]+ 612.23716 244.2
[M+H-H2O]+ 556.27126 230.6
[M+HCOO]- 618.27220 254.3
[M+CH3COO]- 632.28785 248.8
[M+Na-2H]- 594.24867 240.7
[M]+ 573.27345 239.2
[M]- 573.27455 239.2
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.