CID 500620

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s,2s)-1-[[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[propyl-[3-[3-(2-pyridyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-butyl]-hydroxy-amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C47H64N10O14
SMILES
CCCN(C(=O)CCC1=NC(=NO1)C2=CC=CC=N2)NC(=O)[C@@H]3C[C@H](CN3C(=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)OCC4=CC=CC=C4
InChI
InChI=1S/C47H64N10O14/c1-7-22-56(37(59)19-18-36-51-42(54-71-36)32-16-12-13-21-48-32)53-44(65)35-23-31(70-26-30-14-10-9-11-15-30)25-55(35)47(68)40(27(3)4)52-45(66)41(28(5)8-2)57(69)46(67)33(17-20-38(60)61)50-43(64)34(24-39(62)63)49-29(6)58/h9-16,21,27-28,31,33-35,40-41,69H,7-8,17-20,22-26H2,1-6H3,(H,49,58)(H,50,64)(H,52,66)(H,53,65)(H,60,61)(H,62,63)/t28-,31+,33+,34-,35-,40-,41-/m0/s1
InChIKey
XPYRKJBGHIEEPA-AWNLDCQNSA-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)-4-phenylmethoxy-2-[[propyl-[3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]amino]carbamoyl]pyrrolidin-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

992.4603 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.46758 305.5
[M+Na]+ 1015.4495 302.0
[M-H]- 991.45302 309.8
[M+NH4]+ 1010.4941 306.8
[M+K]+ 1031.4235 297.9
[M+H-H2O]+ 975.45756 280.7
[M+HCOO]- 1037.4585 306.3
[M+CH3COO]- 1051.4742 308.0
[M+Na-2H]- 1013.4350 329.4
[M]+ 992.45975 343.6
[M]- 992.46085 343.6
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.