CID 466586

Bdbm1230

Structural Information

Molecular Formula
C35H50N4O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC(=O)C2CCCCC2C(=O)NC(C)(C)C)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H50N4O6/c1-23(2)30(38-34(44)45-22-25-16-10-7-11-17-25)33(43)37-28(20-24-14-8-6-9-15-24)29(40)21-36-31(41)26-18-12-13-19-27(26)32(42)39-35(3,4)5/h6-11,14-17,23,26-30,40H,12-13,18-22H2,1-5H3,(H,36,41)(H,37,43)(H,38,44)(H,39,42)/t26?,27?,28-,29+,30-/m0/s1
InChIKey
UBEGCQHZVJEZFE-GYHIUYGSSA-N
Compound name
benzyl N-[(2S)-1-[[(2S,3R)-4-[[2-(tert-butylcarbamoyl)cyclohexanecarbonyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

622.37305 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.38033 247.5
[M+Na]+ 645.36227 238.5
[M-H]- 621.36577 251.5
[M+NH4]+ 640.40687 245.1
[M+K]+ 661.33621 239.3
[M+H-H2O]+ 605.37031 236.9
[M+HCOO]- 667.37125 256.8
[M+CH3COO]- 681.38690 273.7
[M+Na-2H]- 643.34772 239.9
[M]+ 622.37250 242.8
[M]- 622.37360 242.8
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.