CID 515877

Chembl312030

Structural Information

Molecular Formula
C41H40N6O4
SMILES
CC1=NC(=CC=C1)NC(=O)C2=CC=CC(=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC5=C(C=C4)NN=C5)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7
InChI
InChI=1S/C41H40N6O4/c1-27-10-8-17-37(43-27)44-40(50)32-16-9-15-30(20-32)25-46-35(22-28-11-4-2-5-12-28)38(48)39(49)36(23-29-13-6-3-7-14-29)47(41(46)51)26-31-18-19-34-33(21-31)24-42-45-34/h2-21,24,35-36,38-39,48-49H,22-23,25-26H2,1H3,(H,42,45)(H,43,44,50)/t35-,36-,38+,39+/m1/s1
InChIKey
OMCGYRQJCQVPHF-DDLQZHSQSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-(1H-indazol-5-ylmethyl)-2-oxo-1,3-diazepan-1-yl]methyl]-N-(6-methylpyridin-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.3111 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.31838 269.8
[M+Na]+ 703.30032 272.5
[M-H]- 679.30382 280.0
[M+NH4]+ 698.34492 262.0
[M+K]+ 719.27426 267.9
[M+H-H2O]+ 663.30836 253.4
[M+HCOO]- 725.30930 276.2
[M+CH3COO]- 739.32495 270.1
[M+Na-2H]- 701.28577 263.8
[M]+ 680.31055 264.3
[M]- 680.31165 264.3
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.