CID 460242

154030-79-2

Structural Information

Molecular Formula
C47H59N7O7
SMILES
CC(C)[C@@H](C(=O)NCC1=NC2=CC=CC=C2N1)NC(=O)[C@@H]([C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)CCC4=CC=C(C=C4)O)O)NCC5=CC=C(C=C5)OC
InChI
InChI=1S/C47H59N7O7/c1-29(2)40(44(58)49-28-38-50-35-14-10-11-15-36(35)51-38)54-45(59)41(48-27-32-18-23-34(61-6)24-19-32)42(57)37(26-31-12-8-7-9-13-31)52-46(60)43(47(3,4)5)53-39(56)25-20-30-16-21-33(55)22-17-30/h7-19,21-24,29,37,40-43,48,55,57H,20,25-28H2,1-6H3,(H,49,58)(H,50,51)(H,52,60)(H,53,56)(H,54,59)/t37-,40-,41+,42+,43+/m0/s1
InChIKey
FAIIVIDGNVSFLA-HPPJSWTHSA-N
Compound name
(2S)-N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-2-[3-(4-hydroxyphenyl)propanoylamino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

833.4476 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.45488 273.7
[M+Na]+ 856.43682 280.2
[M-H]- 832.44032 277.8
[M+NH4]+ 851.48142 278.6
[M+K]+ 872.41076 272.0
[M+H-H2O]+ 816.44486 249.5
[M+HCOO]- 878.44580 279.0
[M+CH3COO]- 892.46145 310.5
[M+Na-2H]- 854.42227 300.1
[M]+ 833.44705 320.3
[M]- 833.44815 320.3
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.