CID 515857

Chembl79149

Structural Information

Molecular Formula
C35H34FN5O4
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)C(=O)N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C35H34FN5O4/c36-28-13-11-25(16-27(28)34(37)44)21-41-31(18-23-9-5-2-6-10-23)33(43)32(42)30(17-22-7-3-1-4-8-22)40(35(41)45)20-24-12-14-29-26(15-24)19-38-39-29/h1-16,19,30-33,42-43H,17-18,20-21H2,(H2,37,44)(H,38,39)/t30-,31-,32+,33+/m1/s1
InChIKey
BLPYBPRQGPFMDB-FYZVQMPESA-N
Compound name
5-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-2-oxo-1,3-diazepan-1-yl]methyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.25946 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.26674 252.4
[M+Na]+ 630.24868 256.9
[M-H]- 606.25218 260.2
[M+NH4]+ 625.29328 249.1
[M+K]+ 646.22262 252.9
[M+H-H2O]+ 590.25672 237.8
[M+HCOO]- 652.25766 260.0
[M+CH3COO]- 666.27331 254.6
[M+Na-2H]- 628.23413 245.6
[M]+ 607.25891 246.2
[M]- 607.26001 246.2
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.