CID 6478173

Benzyl n-[(1s)-1-[[(1s)-2-[[(e,1s)-1-(3-amino-3-oxo-propyl)-4-[(3r)-3-hydroxypyrrolidin-1-yl]-4-oxo-but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate

Structural Information

Molecular Formula
C34H45N5O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)N2CC[C@H](C2)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H45N5O7/c1-23(2)19-28(38-34(45)46-22-25-11-7-4-8-12-25)33(44)37-29(20-24-9-5-3-6-10-24)32(43)36-26(13-15-30(35)41)14-16-31(42)39-18-17-27(40)21-39/h3-12,14,16,23,26-29,40H,13,15,17-22H2,1-2H3,(H2,35,41)(H,36,43)(H,37,44)(H,38,45)/b16-14+/t26-,27+,28-,29-/m0/s1
InChIKey
MKASDAUYVSMVEO-GORZZLEHSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.3319 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.33918 250.4
[M+Na]+ 658.32112 241.8
[M-H]- 634.32462 253.9
[M+NH4]+ 653.36572 247.4
[M+K]+ 674.29506 242.0
[M+H-H2O]+ 618.32916 239.3
[M+HCOO]- 680.33010 261.6
[M+CH3COO]- 694.34575 273.7
[M+Na-2H]- 656.30657 239.5
[M]+ 635.33135 246.9
[M]- 635.33245 246.9
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.