CID 464699

Chembl56117

Structural Information

Molecular Formula
C37H36N4O4S
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC(=CC=C4)C(=O)NC5=NC=CS5)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C37H36N4O4S/c42-33-31(22-26-11-4-1-5-12-26)40(24-28-15-8-3-9-16-28)37(45)41(32(34(33)43)23-27-13-6-2-7-14-27)25-29-17-10-18-30(21-29)35(44)39-36-38-19-20-46-36/h1-21,31-34,42-43H,22-25H2,(H,38,39,44)/t31-,32-,33+,34+/m1/s1
InChIKey
RPQLINAEDRJPQC-WZJLIZBTSA-N
Compound name
N-(1,3-thiazol-2-yl)-3-[[(4R,5S,6S,7R)-3,4,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.2457 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.25298 257.7
[M+Na]+ 655.23492 258.9
[M-H]- 631.23842 269.5
[M+NH4]+ 650.27952 254.2
[M+K]+ 671.20886 255.9
[M+H-H2O]+ 615.24296 244.6
[M+HCOO]- 677.24390 264.8
[M+CH3COO]- 691.25955 259.5
[M+Na-2H]- 653.22037 250.2
[M]+ 632.24515 253.0
[M]- 632.24625 253.0
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.