CID 15458485

N-benzyl-(n-tert-butyloxycarbonyl-l-phenylalanyl-dl-.alpha.-thiophenoxy)glycinamide

Structural Information

Molecular Formula
C29H33N3O4S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(=O)NCC2=CC=CC=C2)SC3=CC=CC=C3
InChI
InChI=1S/C29H33N3O4S/c1-29(2,3)36-28(35)31-24(19-21-13-7-4-8-14-21)25(33)32-27(37-23-17-11-6-12-18-23)26(34)30-20-22-15-9-5-10-16-22/h4-18,24,27H,19-20H2,1-3H3,(H,30,34)(H,31,35)(H,32,33)/t24-,27+/m0/s1
InChIKey
PVCAIZWVGPMAIL-RPLLCQBOSA-N
Compound name
tert-butyl N-[(2S)-1-[[(1R)-2-(benzylamino)-2-oxo-1-phenylsulfanylethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.2192 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.22648 225.8
[M+Na]+ 542.20842 223.4
[M-H]- 518.21192 232.7
[M+NH4]+ 537.25302 229.4
[M+K]+ 558.18236 219.7
[M+H-H2O]+ 502.21646 214.8
[M+HCOO]- 564.21740 238.9
[M+CH3COO]- 578.23305 248.1
[M+Na-2H]- 540.19387 225.0
[M]+ 519.21865 226.8
[M]- 519.21975 226.8
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.