CID 503099

Benzyl n-[(1s)-3-amino-1-[[(1s,2r)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenoxy]-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]carbamate

Structural Information

Molecular Formula
C33H40N4O7
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1OC[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C33H40N4O7/c1-33(2,3)37-30(40)24-16-10-11-17-28(24)43-21-27(38)25(18-22-12-6-4-7-13-22)35-31(41)26(19-29(34)39)36-32(42)44-20-23-14-8-5-9-15-23/h4-17,25-27,38H,18-21H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t25-,26-,27-/m0/s1
InChIKey
CHOPBWGFXRZCKM-QKDODKLFSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.2897 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.29698 242.5
[M+Na]+ 627.27892 236.7
[M-H]- 603.28242 247.6
[M+NH4]+ 622.32352 240.5
[M+K]+ 643.25286 237.3
[M+H-H2O]+ 587.28696 230.8
[M+HCOO]- 649.28790 257.0
[M+CH3COO]- 663.30355 268.4
[M+Na-2H]- 625.26437 238.4
[M]+ 604.28915 241.9
[M]- 604.29025 241.9
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.