CID 461974

1-cyclohexyl-2-[[n-(benzyloxycarbonyl)-l-valinyl]amino]-4(s)-hydroxy-5(s)-[[n-(quinolin-2-ylcarbonyl)-l-asparaginyl]amino]-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C44H55N7O7
SMILES
CC(C)[C@@H](C(=O)NN(CC1CCCCC1)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)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C44H55N7O7/c1-29(2)40(49-44(57)58-28-32-18-10-5-11-19-32)43(56)50-51(26-31-16-8-4-9-17-31)27-38(52)36(24-30-14-6-3-7-15-30)47-42(55)37(25-39(45)53)48-41(54)35-23-22-33-20-12-13-21-34(33)46-35/h3,5-7,10-15,18-23,29,31,36-38,40,52H,4,8-9,16-17,24-28H2,1-2H3,(H2,45,53)(H,47,55)(H,48,54)(H,49,57)(H,50,56)/t36-,37-,38-,40-/m0/s1
InChIKey
RTLNCIKDZUJCAQ-UNOODAFMSA-N
Compound name
benzyl N-[(2S)-1-[2-[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-2-(cyclohexylmethyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

793.4163 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.42358 273.3
[M+Na]+ 816.40552 276.1
[M-H]- 792.40902 276.2
[M+NH4]+ 811.45012 276.9
[M+K]+ 832.37946 269.1
[M+H-H2O]+ 776.41356 249.0
[M+HCOO]- 838.41450 277.4
[M+CH3COO]- 852.43015 309.9
[M+Na-2H]- 814.39097 306.1
[M]+ 793.41575 318.4
[M]- 793.41685 318.4
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

patents stripe