CID 5480833

Chembl37383

Structural Information

Molecular Formula
C37H46Cl2N4O4
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC(=C(C=C5)Cl)Cl
InChI
InChI=1S/C37H46Cl2N4O4/c1-37(2,3)41-36(47)32-23-42(21-25-13-14-30(38)31(39)18-25)15-16-43(32)22-28(44)19-27(17-24-9-5-4-6-10-24)35(46)40-34-29-12-8-7-11-26(29)20-33(34)45/h4-14,18,27-28,32-34,44-45H,15-17,19-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,28+,32+,33-,34+/m1/s1
InChIKey
BMVNYJXJBDEZBS-ZGBDUXTNSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[(3,4-dichlorophenyl)methyl]piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

680.2896 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.29688 258.5
[M+Na]+ 703.27882 256.9
[M-H]- 679.28232 264.1
[M+NH4]+ 698.32342 256.6
[M+K]+ 719.25276 250.5
[M+H-H2O]+ 663.28686 248.1
[M+HCOO]- 725.28780 255.1
[M+CH3COO]- 739.30345 273.6
[M+Na-2H]- 701.26427 250.2
[M]+ 680.28905 258.5
[M]- 680.29015 258.5
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.