CID 475466

Chembl109377

Structural Information

Molecular Formula
C40H40N6O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)N)CC4=CC5=C(C=C4)NN=C5C6=CC(=CC=C6)N)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C40H40N6O3/c41-31-15-7-13-28(19-31)24-45-35(21-26-9-3-1-4-10-26)38(47)39(48)36(22-27-11-5-2-6-12-27)46(40(45)49)25-29-17-18-34-33(20-29)37(44-43-34)30-14-8-16-32(42)23-30/h1-20,23,35-36,38-39,47-48H,21-22,24-25,41-42H2,(H,43,44)/t35-,36-,38+,39+/m1/s1
InChIKey
VMOXIVNTBGBVFS-DDLQZHSQSA-N
Compound name
(4R,5S,6S,7R)-1-[[3-(3-aminophenyl)-1H-indazol-5-yl]methyl]-3-[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.31616 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.32344 266.6
[M+Na]+ 675.30538 270.3
[M-H]- 651.30888 277.6
[M+NH4]+ 670.34998 261.1
[M+K]+ 691.27932 265.4
[M+H-H2O]+ 635.31342 251.5
[M+HCOO]- 697.31436 275.2
[M+CH3COO]- 711.33001 267.7
[M+Na-2H]- 673.29083 260.3
[M]+ 652.31561 259.2
[M]- 652.31671 259.2
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.