CID 3013655

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

Structural Information

Molecular Formula
C45H70N6O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)OC)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)O
InChI
InChI=1S/C45H70N6O12/c1-25(2)22-33(41(55)51-39(28(7)8)45(59)61-11)47-42(56)38(27(5)6)49-35(53)15-13-21-63-37-19-17-30-16-18-31(24-32(30)46-37)62-20-12-14-36(54)50-40(29(9)52)43(57)48-34(23-26(3)4)44(58)60-10/h16-19,24-29,33-34,38-40,52H,12-15,20-23H2,1-11H3,(H,47,56)(H,48,57)(H,49,53)(H,50,54)(H,51,55)/t29-,33+,34+,38+,39+,40+/m1/s1
InChIKey
IPJCHTCWDQCJTP-WXPBYIMMSA-N
Compound name
methyl (2S)-2-[[(2S,3R)-3-hydroxy-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]butanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

886.5052 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.51248 290.3
[M+Na]+ 909.49442 288.4
[M-H]- 885.49792 296.3
[M+NH4]+ 904.53902 292.8
[M+K]+ 925.46836 277.7
[M+H-H2O]+ 869.50246 268.2
[M+HCOO]- 931.50340 293.0
[M+CH3COO]- 945.51905 326.2
[M+Na-2H]- 907.47987 325.6
[M]+ 886.50465 331.3
[M]- 886.50575 331.3
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.