CID 486574

2-benzofurancarboxamide, n-[2-[[3-[[2-[(2-benzofuranylcarbonyl)amino]-1-oxo-3-phenylpropyl]amino]-4-hydroxybutyl]amino]-2-oxo-1-(phenylmethyl)ethyl]-

Structural Information

Molecular Formula
C40H38N4O7
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=CC=CC=C4O3)NC(=O)C5=CC6=CC=CC=C6O5
InChI
InChI=1S/C40H38N4O7/c45-25-30(42-38(47)32(22-27-13-5-2-6-14-27)44-40(49)36-24-29-16-8-10-18-34(29)51-36)19-20-41-37(46)31(21-26-11-3-1-4-12-26)43-39(48)35-23-28-15-7-9-17-33(28)50-35/h1-18,23-24,30-32,45H,19-22,25H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t30-,31-,32-/m0/s1
InChIKey
HXRFMSAGRCUYTP-CPCREDONSA-N
Compound name
N-[(2S)-1-[[(3S)-3-[[(2S)-2-(1-benzofuran-2-carbonylamino)-3-phenylpropanoyl]amino]-4-hydroxybutyl]amino]-1-oxo-3-phenylpropan-2-yl]-1-benzofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.27405 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.28133 255.8
[M+Na]+ 709.26327 251.4
[M-H]- 685.26677 268.8
[M+NH4]+ 704.30787 252.9
[M+K]+ 725.23721 252.7
[M+H-H2O]+ 669.27131 245.6
[M+HCOO]- 731.27225 272.1
[M+CH3COO]- 745.28790 280.7
[M+Na-2H]- 707.24872 254.0
[M]+ 686.27350 259.9
[M]- 686.27460 259.9
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.