CID 462823

C-terminal inhibitor 8

Structural Information

Molecular Formula
C41H46N6O5
SMILES
C1CCC(CC1)C(C2=CC3=CC=CC=C3N2)NC(=O)CC[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC(=O)N)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C41H46N6O5/c42-37(49)25-35(46-40(51)32-20-19-27-13-7-9-17-30(27)43-32)41(52)45-33(23-26-11-3-1-4-12-26)36(48)21-22-38(50)47-39(28-14-5-2-6-15-28)34-24-29-16-8-10-18-31(29)44-34/h1,3-4,7-13,16-20,24,28,33,35-36,39,44,48H,2,5-6,14-15,21-23,25H2,(H2,42,49)(H,45,52)(H,46,51)(H,47,50)/t33-,35-,36-,39?/m0/s1
InChIKey
XEUCNQHLDXXTQV-QLMONNNWSA-N
Compound name
(2S)-N-[(2S,3S)-6-[[cyclohexyl(1H-indol-2-yl)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

702.35297 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.36025 244.6
[M+Na]+ 725.34219 235.6
[M-H]- 701.34569 249.8
[M+NH4]+ 720.38679 237.9
[M+K]+ 741.31613 233.3
[M+H-H2O]+ 685.35023 232.8
[M+HCOO]- 747.35117 250.9
[M+CH3COO]- 761.36682 284.7
[M+Na-2H]- 723.32764 241.3
[M]+ 702.35242 237.4
[M]- 702.35352 237.4
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.