CID 3013657

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

Structural Information

Molecular Formula
C44H69N7O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N)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/C44H69N7O11/c1-11-27(8)38(43(58)51-39(28(9)52)40(45)55)49-34(54)14-12-20-61-30-18-16-29-17-19-35(46-31(29)23-30)62-21-13-15-33(53)48-36(25(4)5)42(57)47-32(22-24(2)3)41(56)50-37(26(6)7)44(59)60-10/h16-19,23-28,32,36-39,52H,11-15,20-22H2,1-10H3,(H2,45,55)(H,47,57)(H,48,53)(H,49,54)(H,50,56)(H,51,58)/t27-,28+,32-,36-,37-,38-,39-/m0/s1
InChIKey
TYXOAHFFHBMKOD-BWVRZSFSSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[7-[4-[[(2S,3S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutoxy]quinolin-2-yl]oxybutanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

871.5055 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.51278 291.1
[M+Na]+ 894.49472 288.9
[M-H]- 870.49822 296.7
[M+NH4]+ 889.53932 293.6
[M+K]+ 910.46866 280.0
[M+H-H2O]+ 854.50276 268.7
[M+HCOO]- 916.50370 293.7
[M+CH3COO]- 930.51935 327.5
[M+Na-2H]- 892.48017 327.9
[M]+ 871.50495 333.4
[M]- 871.50605 333.4
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.