CID 500613

(4r)-4-(n-{(1s)-1-[n-((1s)-2-{(2s,4r)-2-[n-(2-oxo-n-propylpropanoylamino)carbamoyl]-4-(phenylmethoxy)pyrrolidinyl}-1-(methylethyl)-2-oxoethyl)carbamoyl]-2-methylbutyl}-n-hydroxycarbamoyl)-4-[(2s)-2-(acetylamino)-3-carboxypropanoylamino]butanoic acid

Structural Information

Molecular Formula
C40H59N7O14
SMILES
CCCN(C(=O)C(=O)C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C)O)OCC2=CC=CC=C2
InChI
InChI=1S/C40H59N7O14/c1-8-17-46(38(57)24(6)48)44-36(55)30-18-27(61-21-26-13-11-10-12-14-26)20-45(30)40(59)33(22(3)4)43-37(56)34(23(5)9-2)47(60)39(58)28(15-16-31(50)51)42-35(54)29(19-32(52)53)41-25(7)49/h10-14,22-23,27-30,33-34,60H,8-9,15-21H2,1-7H3,(H,41,49)(H,42,54)(H,43,56)(H,44,55)(H,50,51)(H,52,53)/t23-,27+,28+,29-,30-,33-,34-/m0/s1
InChIKey
CUXHGXUFXVRHAT-RTADNNTHSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[hydroxy-[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[2-oxopropanoyl(propyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

861.412 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 862.41928 283.1
[M+Na]+ 884.40122 278.5
[M-H]- 860.40472 290.2
[M+NH4]+ 879.44582 285.0
[M+K]+ 900.37516 273.9
[M+H-H2O]+ 844.40926 259.8
[M+HCOO]- 906.41020 285.2
[M+CH3COO]- 920.42585 320.8
[M+Na-2H]- 882.38667 317.0
[M]+ 861.41145 319.7
[M]- 861.41255 319.7
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.