CID 468572

Chembl69243

Structural Information

Molecular Formula
C36H54N4O5
SMILES
CC(C)C[C@@H](C(=O)NC(C)(C)C)N1CCC(CC1)([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C36H54N4O5/c1-25(2)22-29(32(41)39-35(5,6)7)40-20-18-36(44,19-21-40)30(23-27-14-10-8-11-15-27)37-33(42)31(26(3)4)38-34(43)45-24-28-16-12-9-13-17-28/h8-17,25-26,29-31,44H,18-24H2,1-7H3,(H,37,42)(H,38,43)(H,39,41)/t29-,30-,31-/m0/s1
InChIKey
OUBRSMPXRUFJNN-CHQNGUEUSA-N
Compound name
benzyl N-[(2S)-1-[[(1S)-1-[1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxypiperidin-4-yl]-2-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.4094 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.41668 250.4
[M+Na]+ 645.39862 242.8
[M-H]- 621.40212 253.3
[M+NH4]+ 640.44322 249.3
[M+K]+ 661.37256 243.0
[M+H-H2O]+ 605.40666 240.5
[M+HCOO]- 667.40760 256.8
[M+CH3COO]- 681.42325 272.0
[M+Na-2H]- 643.38407 243.2
[M]+ 622.40885 247.1
[M]- 622.40995 247.1
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.