CID 480837

{1-[5-(2-tert-butoxycarbonylamino-3-phenyl-propanoylamino)-1-hydroxymethyl-pentylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C34H50N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCCC[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H50N4O7/c1-33(2,3)44-31(42)37-27(21-24-15-9-7-10-16-24)29(40)35-20-14-13-19-26(23-39)36-30(41)28(22-25-17-11-8-12-18-25)38-32(43)45-34(4,5)6/h7-12,15-18,26-28,39H,13-14,19-23H2,1-6H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t26-,27-,28-/m0/s1
InChIKey
YSWWTIZYHBNXIZ-KCHLEUMXSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.3679 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.37518 251.7
[M+Na]+ 649.35712 244.6
[M-H]- 625.36062 236.7
[M+NH4]+ 644.40172 235.1
[M+K]+ 665.33106 245.9
[M+H-H2O]+ 609.36516 241.3
[M+HCOO]- 671.36610 225.7
[M+CH3COO]- 685.38175 272.0
[M+Na-2H]- 647.34257 247.6
[M]+ 626.36735 254.0
[M]- 626.36845 254.0
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.