CID 454302

(hydroxyethyl)urea isostere deriv. 17

Structural Information

Molecular Formula
C34H43N5O6
SMILES
CC(C)(C)NC(=O)N(CC1=CC=CC=C1)C[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/C34H43N5O6/c1-34(2,3)38-32(43)39(21-25-15-9-5-10-16-25)22-29(40)27(19-24-13-7-4-8-14-24)36-31(42)28(20-30(35)41)37-33(44)45-23-26-17-11-6-12-18-26/h4-18,27-29,40H,19-23H2,1-3H3,(H2,35,41)(H,36,42)(H,37,44)(H,38,43)/t27-,28-,29+/m0/s1
InChIKey
ZCYWJXRPVCVWED-YTCPBCGMSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[benzyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

617.32135 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.32863 246.1
[M+Na]+ 640.31057 238.8
[M-H]- 616.31407 252.0
[M+NH4]+ 635.35517 243.8
[M+K]+ 656.28451 240.1
[M+H-H2O]+ 600.31861 234.2
[M+HCOO]- 662.31955 261.7
[M+CH3COO]- 676.33520 274.9
[M+Na-2H]- 638.29602 242.2
[M]+ 617.32080 244.7
[M]- 617.32190 244.7
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.