CID 3013659

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

Structural Information

Molecular Formula
C49H77N7O12
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=N2)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/C49H77N7O12/c1-28(2)25-36(44(50)60)53-45(61)34(20-22-41(59)68-49(9,10)11)51-38(57)15-13-23-66-33-19-17-32-18-21-40(52-35(32)27-33)67-24-14-16-39(58)55-42(30(5)6)47(63)54-37(26-29(3)4)46(62)56-43(31(7)8)48(64)65-12/h17-19,21,27-31,34,36-37,42-43H,13-16,20,22-26H2,1-12H3,(H2,50,60)(H,51,57)(H,53,61)(H,54,63)(H,55,58)(H,56,62)/t34-,36-,37-,42-,43-/m0/s1
InChIKey
XXYIEGKQIKNCHH-FVFUJALZSA-N
Compound name
tert-butyl (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[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]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

955.56305 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.57033 297.9
[M+Na]+ 978.55227 295.9
[M-H]- 954.55577 304.3
[M+NH4]+ 973.59687 300.4
[M+K]+ 994.52621 285.1
[M+H-H2O]+ 938.56031 275.1
[M+HCOO]- 1000.5613 300.4
[M+CH3COO]- 1014.5769 340.1
[M+Na-2H]- 976.53772 335.3
[M]+ 955.56250 338.9
[M]- 955.56360 338.9
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.