CID 462821

C-terminal inhibitor 6

Structural Information

Molecular Formula
C42H39F3N6O5
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H](CCC(=O)NC(C2=CC(=CC=C2)C(F)(F)F)C3=CC4=CC=CC=C4N3)O)NC(=O)[C@H](CC(=O)N)NC(=O)C5=NC6=CC=CC=C6C=C5
InChI
InChI=1S/C42H39F3N6O5/c43-42(44,45)29-14-8-13-28(22-29)39(34-23-27-12-5-7-16-31(27)48-34)51-38(54)20-19-36(52)33(21-25-9-2-1-3-10-25)49-41(56)35(24-37(46)53)50-40(55)32-18-17-26-11-4-6-15-30(26)47-32/h1-18,22-23,33,35-36,39,48,52H,19-21,24H2,(H2,46,53)(H,49,56)(H,50,55)(H,51,54)/t33-,35-,36-,39?/m0/s1
InChIKey
JCVPGEPDMBZOOF-QLMONNNWSA-N
Compound name
(2S)-N-[(2S,3S)-3-hydroxy-6-[[1H-indol-2-yl-[3-(trifluoromethyl)phenyl]methyl]amino]-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

764.2934 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.30068 257.6
[M+Na]+ 787.28262 252.2
[M-H]- 763.28612 260.9
[M+NH4]+ 782.32722 249.1
[M+K]+ 803.25656 249.3
[M+H-H2O]+ 747.29066 243.9
[M+HCOO]- 809.29160 263.0
[M+CH3COO]- 823.30725 293.5
[M+Na-2H]- 785.26807 279.4
[M]+ 764.29285 252.1
[M]- 764.29395 252.1
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.