CID 468984

Chembl3085514

Structural Information

Molecular Formula
C32H43N5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C32H43N5O7/c1-32(2,3)36-29(41)25-16-10-11-17-37(25)30(42)27(39)23(18-21-12-6-4-7-13-21)34-28(40)24(19-26(33)38)35-31(43)44-20-22-14-8-5-9-15-22/h4-9,12-15,23-25,27,39H,10-11,16-20H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t23-,24-,25-,27-/m0/s1
InChIKey
OHPKTSOXBVWTEQ-XLXZRNDBSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)piperidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

609.3162 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.32348 238.3
[M+Na]+ 632.30542 230.5
[M-H]- 608.30892 241.5
[M+NH4]+ 627.35002 234.8
[M+K]+ 648.27936 231.8
[M+H-H2O]+ 592.31346 227.5
[M+HCOO]- 654.31440 247.3
[M+CH3COO]- 668.33005 269.4
[M+Na-2H]- 630.29087 232.4
[M]+ 609.31565 233.0
[M]- 609.31675 233.0
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.