CID 465483

Chembl316732

Structural Information

Molecular Formula
C37H36N4O5
SMILES
C1C2=C(C=CC(=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC5=C(C=C4)NC(=O)C5)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7)NC1=O
InChI
InChI=1S/C37H36N4O5/c42-33-19-27-15-25(11-13-29(27)38-33)21-40-31(17-23-7-3-1-4-8-23)35(44)36(45)32(18-24-9-5-2-6-10-24)41(37(40)46)22-26-12-14-30-28(16-26)20-34(43)39-30/h1-16,31-32,35-36,44-45H,17-22H2,(H,38,42)(H,39,43)/t31-,32-,35+,36+/m1/s1
InChIKey
WKRXSHDQEAFLGC-VPZGHRDASA-N
Compound name
5-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(2-oxo-1,3-dihydroindol-5-yl)methyl]-1,3-diazepan-1-yl]methyl]-1,3-dihydroindol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.26855 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.27583 255.4
[M+Na]+ 639.25777 258.6
[M-H]- 615.26127 264.2
[M+NH4]+ 634.30237 254.0
[M+K]+ 655.23171 253.1
[M+H-H2O]+ 599.26581 243.0
[M+HCOO]- 661.26675 259.2
[M+CH3COO]- 675.28240 256.9
[M+Na-2H]- 637.24322 244.6
[M]+ 616.26800 247.7
[M]- 616.26910 247.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.