CID 515861

Chembl310677

Structural Information

Molecular Formula
C35H37N5O3
SMILES
CC1=C(C=C(C=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)N
InChI
InChI=1S/C35H37N5O3/c1-23-12-13-27(17-29(23)36)22-40-32(19-25-10-6-3-7-11-25)34(42)33(41)31(18-24-8-4-2-5-9-24)39(35(40)43)21-26-14-15-30-28(16-26)20-37-38-30/h2-17,20,31-34,41-42H,18-19,21-22,36H2,1H3,(H,37,38)/t31-,32-,33+,34+/m1/s1
InChIKey
KDXDWVNUODBVJT-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-4-methylphenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.2896 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.29688 250.8
[M+Na]+ 598.27882 255.8
[M-H]- 574.28232 259.6
[M+NH4]+ 593.32342 249.1
[M+K]+ 614.25276 250.7
[M+H-H2O]+ 558.28686 236.7
[M+HCOO]- 620.28780 259.9
[M+CH3COO]- 634.30345 253.6
[M+Na-2H]- 596.26427 244.8
[M]+ 575.28905 245.1
[M]- 575.29015 245.1
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.