CID 462820

C-terminal inhibitor 5

Structural Information

Molecular Formula
C41H40N6O5
SMILES
C1=CC=C(C=C1)C[C@@H]([C@H](CCC(=O)NC(C2=CC=CC=C2)C3=CC4=CC=CC=C4N3)O)NC(=O)[C@H](CC(=O)N)NC(=O)C5=NC6=CC=CC=C6C=C5
InChI
InChI=1S/C41H40N6O5/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/h1-20,24,33,35-36,39,44,48H,21-23,25H2,(H2,42,49)(H,45,52)(H,46,51)(H,47,50)/t33-,35-,36-,39?/m0/s1
InChIKey
YYTQYPVRYLFKBE-QLMONNNWSA-N
Compound name
(2S)-N-[(2S,3S)-3-hydroxy-6-[[1H-indol-2-yl(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

696.306 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.31328 245.7
[M+Na]+ 719.29522 239.2
[M-H]- 695.29872 252.3
[M+NH4]+ 714.33982 239.4
[M+K]+ 735.26916 236.6
[M+H-H2O]+ 679.30326 233.6
[M+HCOO]- 741.30420 255.9
[M+CH3COO]- 755.31985 283.0
[M+Na-2H]- 717.28067 244.9
[M]+ 696.30545 242.3
[M]- 696.30655 242.3
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.