CID 462824

C-terminal inhibitor 9

Structural Information

Molecular Formula
C40H39N7O5
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H](CCC(=O)NC(C2=CC=CC=C2)C3=NC4=CC=CC=C4N3)O)NC(=O)[C@H](CC(=O)N)NC(=O)C5=NC6=CC=CC=C6C=C5
InChI
InChI=1S/C40H39N7O5/c41-35(49)24-33(46-39(51)31-20-19-26-13-7-8-16-28(26)42-31)40(52)45-32(23-25-11-3-1-4-12-25)34(48)21-22-36(50)47-37(27-14-5-2-6-15-27)38-43-29-17-9-10-18-30(29)44-38/h1-20,32-34,37,48H,21-24H2,(H2,41,49)(H,43,44)(H,45,52)(H,46,51)(H,47,50)/t32-,33-,34-,37?/m0/s1
InChIKey
BYLAAYVZJDMPHP-DPHIMCBTSA-N
Compound name
(2S)-N-[(2S,3S)-6-[[1H-benzimidazol-2-yl(phenyl)methyl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.3013 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.30858 242.0
[M+Na]+ 720.29052 235.9
[M-H]- 696.29402 247.9
[M+NH4]+ 715.33512 234.5
[M+K]+ 736.26446 233.2
[M+H-H2O]+ 680.29856 229.6
[M+HCOO]- 742.29950 251.4
[M+CH3COO]- 756.31515 241.6
[M+Na-2H]- 718.27597 242.6
[M]+ 697.30075 238.9
[M]- 697.30185 238.9
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.