CID 471879

(2s)-n-(3-{(2s)-2-[n-(tert-butyl)carbamoyl]pyrrolidinyl}(1s,2r)-2-hydroxy-3-oxo-1-benzylpropyl)-2-{(2s)-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanamide

Structural Information

Molecular Formula
C35H49N5O7
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C35H49N5O7/c1-22(2)28(38-30(42)23(3)36-34(46)47-21-25-16-11-8-12-17-25)32(44)37-26(20-24-14-9-7-10-15-24)29(41)33(45)40-19-13-18-27(40)31(43)39-35(4,5)6/h7-12,14-17,22-23,26-29,41H,13,18-21H2,1-6H3,(H,36,46)(H,37,44)(H,38,42)(H,39,43)/t23-,26-,27-,28-,29+/m0/s1
InChIKey
JIJVZJJRCBWKBA-OWKJSNILSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.3632 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.37048 251.2
[M+Na]+ 674.35242 242.2
[M-H]- 650.35592 255.5
[M+NH4]+ 669.39702 248.2
[M+K]+ 690.32636 244.9
[M+H-H2O]+ 634.36046 241.6
[M+HCOO]- 696.36140 260.2
[M+CH3COO]- 710.37705 277.8
[M+Na-2H]- 672.33787 241.9
[M]+ 651.36265 248.8
[M]- 651.36375 248.8
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.