CID 460243

161389-25-9

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)[C@](C)(C4=CC=CC=C4)O)O)NCC5=CC=C(C=C5)OC
InChI
InChI=1S/C47H59N7O7/c1-29(2)38(42(56)49-28-37-50-34-20-14-15-21-35(34)51-37)53-43(57)39(48-27-31-22-24-33(61-7)25-23-31)40(55)36(26-30-16-10-8-11-17-30)52-44(58)41(46(3,4)5)54-45(59)47(6,60)32-18-12-9-13-19-32/h8-25,29,36,38-41,48,55,60H,26-28H2,1-7H3,(H,49,56)(H,50,51)(H,52,58)(H,53,57)(H,54,59)/t36-,38-,39+,40+,41+,47-/m0/s1
InChIKey
GSXZOVDJUCOJAW-JZPLEXDRSA-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-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

833.4476 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.45488 268.5
[M+Na]+ 856.43682 275.4
[M-H]- 832.44032 273.0
[M+NH4]+ 851.48142 273.5
[M+K]+ 872.41076 266.6
[M+H-H2O]+ 816.44486 243.9
[M+HCOO]- 878.44580 274.1
[M+CH3COO]- 892.46145 309.2
[M+Na-2H]- 854.42227 294.8
[M]+ 833.44705 315.0
[M]- 833.44815 315.0
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.