CID 515878

Chembl311474

Structural Information

Molecular Formula
C38H36N6O4S
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NC4=NC=CS4)CC5=CC6=C(C=C5)NN=C6)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C38H36N6O4S/c45-34-32(20-25-8-3-1-4-9-25)43(23-27-12-7-13-29(18-27)36(47)41-37-39-16-17-49-37)38(48)44(24-28-14-15-31-30(19-28)22-40-42-31)33(35(34)46)21-26-10-5-2-6-11-26/h1-19,22,32-35,45-46H,20-21,23-24H2,(H,40,42)(H,39,41,47)/t32-,33-,34+,35+/m1/s1
InChIKey
WBEKUEKRXIUAHQ-WDKGQIBQSA-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-(1,3-thiazol-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.2519 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.25918 259.3
[M+Na]+ 695.24112 262.8
[M-H]- 671.24462 270.7
[M+NH4]+ 690.28572 254.7
[M+K]+ 711.21506 258.6
[M+H-H2O]+ 655.24916 246.8
[M+HCOO]- 717.25010 264.7
[M+CH3COO]- 731.26575 261.0
[M+Na-2H]- 693.22657 251.9
[M]+ 672.25135 256.4
[M]- 672.25245 256.4
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.