CID 3013669

L-valine, n-[4-[[7-[4-[[(1s)-2-[[(1s)-1-[[[(1s)-1-(aminocarbonyl)-3-methylbutyl]amino]carbonyl]-4-(1,1-dimethylethoxy)-4-oxobutyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxoethyl]amino]-4-oxobutoxy]-2-quinolinyl]oxy]-1-oxobutyl]-l-valyl-l-leucyl-, methyl ester

Structural Information

Molecular Formula
C58H86N8O14
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CCCOC2=CC3=C(C=C2)C=CC(=N3)OCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C58H86N8O14/c1-33(2)29-43(52(59)71)63-53(72)41(24-26-49(70)80-58(9,10)11)62-54(73)45(31-37-17-21-39(67)22-18-37)60-46(68)15-13-27-78-40-23-19-38-20-25-48(61-42(38)32-40)79-28-14-16-47(69)65-50(35(5)6)56(75)64-44(30-34(3)4)55(74)66-51(36(7)8)57(76)77-12/h17-23,25,32-36,41,43-45,50-51,67H,13-16,24,26-31H2,1-12H3,(H2,59,71)(H,60,68)(H,62,73)(H,63,72)(H,64,75)(H,65,69)(H,66,74)/t41-,43-,44-,45-,50-,51-/m0/s1
InChIKey
PNGYWPYOFHOWFT-SVWONBGESA-N
Compound name
tert-butyl (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[4-[2-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]quinolin-7-yl]oxybutanoylamino]propanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1118.6263 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.6336 326.8
[M+Na]+ 1141.6155 323.6
[M-H]- 1117.6190 335.3
[M+NH4]+ 1136.6601 329.2
[M+K]+ 1157.5895 313.3
[M+H-H2O]+ 1101.6236 301.4
[M+HCOO]- 1163.6245 328.4
[M+CH3COO]- 1177.6402 329.6
[M+Na-2H]- 1139.6010 366.8
[M]+ 1118.6258 368.4
[M]- 1118.6268 368.4
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

No patent data available for this compound.