CID 462822

C-terminal inhibitor 7

Structural Information

Molecular Formula
C42H42N6O5
SMILES
CC1=CC(=CC=C1)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/C42H42N6O5/c1-26-10-9-15-30(22-26)40(35-24-29-14-6-8-17-32(29)45-35)48-39(51)21-20-37(49)34(23-27-11-3-2-4-12-27)46-42(53)36(25-38(43)50)47-41(52)33-19-18-28-13-5-7-16-31(28)44-33/h2-19,22,24,34,36-37,40,45,49H,20-21,23,25H2,1H3,(H2,43,50)(H,46,53)(H,47,52)(H,48,51)/t34-,36-,37-,40?/m0/s1
InChIKey
SDBIVKHSGIGLCQ-PENBPLSKSA-N
Compound name
(2S)-N-[(2S,3S)-3-hydroxy-6-[[1H-indol-2-yl-(3-methylphenyl)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

710.32166 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.32894 252.1
[M+Na]+ 733.31088 245.9
[M-H]- 709.31438 258.8
[M+NH4]+ 728.35548 245.4
[M+K]+ 749.28482 243.3
[M+H-H2O]+ 693.31892 239.9
[M+HCOO]- 755.31986 261.8
[M+CH3COO]- 769.33551 287.1
[M+Na-2H]- 731.29633 249.9
[M]+ 710.32111 249.3
[M]- 710.32221 249.3
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.