CID 461992

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

Structural Information

Molecular Formula
C39H53N7O7
SMILES
CCOC(=O)N[C@@H](C(C)C)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
InChI
InChI=1S/C39H53N7O7/c1-4-53-39(52)44-35(25(2)3)38(51)45-46(23-27-15-9-6-10-16-27)24-33(47)31(21-26-13-7-5-8-14-26)42-37(50)32(22-34(40)48)43-36(49)30-20-19-28-17-11-12-18-29(28)41-30/h5,7-8,11-14,17-20,25,27,31-33,35,47H,4,6,9-10,15-16,21-24H2,1-3H3,(H2,40,48)(H,42,50)(H,43,49)(H,44,52)(H,45,51)/t31-,32-,33-,35-/m0/s1
InChIKey
HFUNMZASCGNINT-TUCRWICHSA-N
Compound name
ethyl 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

0
Patents

731.40063 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.40791 265.0
[M+Na]+ 754.38985 266.4
[M-H]- 730.39335 266.7
[M+NH4]+ 749.43445 267.8
[M+K]+ 770.36379 260.2
[M+H-H2O]+ 714.39789 241.8
[M+HCOO]- 776.39883 268.6
[M+CH3COO]- 790.41448 301.2
[M+Na-2H]- 752.37530 297.6
[M]+ 731.40008 306.5
[M]- 731.40118 306.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.