CID 3013667

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

Structural Information

Molecular Formula
C49H77N9O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)[C@H](CCC(=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/C49H77N9O13/c1-11-29(8)42(48(67)58-43(30(9)59)44(51)63)57-45(64)33(19-20-36(50)60)52-37(61)14-12-22-70-32-18-16-31-17-21-39(53-34(31)25-32)71-23-13-15-38(62)55-40(27(4)5)47(66)54-35(24-26(2)3)46(65)56-41(28(6)7)49(68)69-10/h16-18,21,25-30,33,35,40-43,59H,11-15,19-20,22-24H2,1-10H3,(H2,50,60)(H2,51,63)(H,52,61)(H,54,66)(H,55,62)(H,56,65)(H,57,64)(H,58,67)/t29-,30+,33-,35-,40-,41-,42-,43-/m0/s1
InChIKey
AFNIQEQGBHRRPH-VXWIBVNMSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[7-[4-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-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

999.5641 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.5714 314.9
[M+Na]+ 1022.5533 309.1
[M-H]- 998.55682 321.8
[M+NH4]+ 1017.5979 316.4
[M+K]+ 1038.5273 302.6
[M+H-H2O]+ 982.56136 290.6
[M+HCOO]- 1044.5623 315.7
[M+CH3COO]- 1058.5780 317.2
[M+Na-2H]- 1020.5388 355.3
[M]+ 999.56355 355.0
[M]- 999.56465 355.0
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.