CID 515859

Chembl420944

Structural Information

Molecular Formula
C34H34FN5O3
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)N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C34H34FN5O3/c35-27-13-11-25(16-28(27)36)21-40-31(18-23-9-5-2-6-10-23)33(42)32(41)30(17-22-7-3-1-4-8-22)39(34(40)43)20-24-12-14-29-26(15-24)19-37-38-29/h1-16,19,30-33,41-42H,17-18,20-21,36H2,(H,37,38)/t30-,31-,32+,33+/m1/s1
InChIKey
GUUBIMLFZZKWRX-FYZVQMPESA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-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

579.2646 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.27188 248.2
[M+Na]+ 602.25382 253.7
[M-H]- 578.25732 256.0
[M+NH4]+ 597.29842 246.3
[M+K]+ 618.22776 248.4
[M+H-H2O]+ 562.26186 233.5
[M+HCOO]- 624.26280 256.8
[M+CH3COO]- 638.27845 251.0
[M+Na-2H]- 600.23927 242.3
[M]+ 579.26405 241.6
[M]- 579.26515 241.6
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.