CID 5480508

C-terminal inhibitor 10

Structural Information

Molecular Formula
C48H46N6O5
SMILES
C1=CC=C(C=C1)C[C@H](C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=NC4=CC=CC=C4C=C3)O)C(=O)NC(C5=CC=CC=C5)C6=CC7=CC=CC=C7N6
InChI
InChI=1S/C48H46N6O5/c49-44(56)30-42(53-47(58)39-25-24-33-18-10-12-22-37(33)50-39)48(59)52-40(27-32-16-6-2-7-17-32)43(55)29-36(26-31-14-4-1-5-15-31)46(57)54-45(34-19-8-3-9-20-34)41-28-35-21-11-13-23-38(35)51-41/h1-25,28,36,40,42-43,45,51,55H,26-27,29-30H2,(H2,49,56)(H,52,59)(H,53,58)(H,54,57)/t36-,40+,42+,43+,45?/m1/s1
InChIKey
JOKQULWPZKSZPG-LIAXPETASA-N
Compound name
(2S)-N-[(2S,3S,5R)-5-benzyl-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

786.35297 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.36025 255.4
[M+Na]+ 809.34219 246.0
[M-H]- 785.34569 263.6
[M+NH4]+ 804.38679 244.7
[M+K]+ 825.31613 244.1
[M+H-H2O]+ 769.35023 242.5
[M+HCOO]- 831.35117 263.0
[M+CH3COO]- 845.36682 253.1
[M+Na-2H]- 807.32764 277.9
[M]+ 786.35242 250.9
[M]- 786.35352 250.9
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.