CID 515886

Chembl312659

Structural Information

Molecular Formula
C42H40FN7O3
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NN=C4)CC5=CC(=C(C=C5)F)NCC6=NC7=CC=CC=C7N6)CC8=CC=CC=C8)O)O
InChI
InChI=1S/C42H40FN7O3/c43-32-17-15-30(20-36(32)44-24-39-46-34-13-7-8-14-35(34)47-39)26-50-38(22-28-11-5-2-6-12-28)41(52)40(51)37(21-27-9-3-1-4-10-27)49(42(50)53)25-29-16-18-33-31(19-29)23-45-48-33/h1-20,23,37-38,40-41,44,51-52H,21-22,24-26H2,(H,45,48)(H,46,47)/t37-,38-,40+,41+/m1/s1
InChIKey
PVRCWMUDFFKIAS-ZAGYQXHLSA-N
Compound name
(4R,5S,6S,7R)-1-[[3-(1H-benzimidazol-2-ylmethylamino)-4-fluorophenyl]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

709.3177 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.32498 267.0
[M+Na]+ 732.30692 272.1
[M-H]- 708.31042 276.6
[M+NH4]+ 727.35152 259.9
[M+K]+ 748.28086 264.6
[M+H-H2O]+ 692.31496 251.0
[M+HCOO]- 754.31590 272.4
[M+CH3COO]- 768.33155 267.4
[M+Na-2H]- 730.29237 260.6
[M]+ 709.31715 262.1
[M]- 709.31825 262.1
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.