CID 473125

Schembl7306669

Structural Information

Molecular Formula
C31H40BrN5O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O)Br
InChI
InChI=1S/C31H40BrN5O7/c1-31(2,3)36-28(41)24-15-21(32)17-37(24)29(42)26(39)22(14-19-10-6-4-7-11-19)34-27(40)23(16-25(33)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,39H,14-18H2,1-3H3,(H2,33,38)(H,34,40)(H,35,43)(H,36,41)/t21-,22-,23-,24-,26-/m0/s1
InChIKey
MHSUGKZHNFWIBK-LENLALOCSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-4-bromo-2-(tert-butylcarbamoyl)pyrrolidin-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

1
References

2
Patents

673.2111 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.21838 244.4
[M+Na]+ 696.20032 240.2
[M-H]- 672.20382 250.5
[M+NH4]+ 691.24492 244.5
[M+K]+ 712.17426 232.8
[M+H-H2O]+ 656.20836 238.8
[M+HCOO]- 718.20930 253.3
[M+CH3COO]- 732.22495 270.6
[M+Na-2H]- 694.18577 237.6
[M]+ 673.21055 258.5
[M]- 673.21165 258.5
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

patents stripe