CID 482849

(2r,3s,4s,5r)-n2,n5-bis[(1s)-1-benzyl-2-[[(1s)-3-methyl-1-(phenylcarbamoyl)butyl]amino]-2-oxo-ethyl]-3,4-dihydroxy-tetrahydrofuran-2,5-dicarboxamide

Structural Information

Molecular Formula
C48H58N6O9
SMILES
CC(C)C[C@@H](C(=O)NC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H]3[C@H]([C@@H]([C@@H](O3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(C)C)C(=O)NC5=CC=CC=C5)O)O
InChI
InChI=1S/C48H58N6O9/c1-29(2)25-35(43(57)49-33-21-13-7-14-22-33)51-45(59)37(27-31-17-9-5-10-18-31)53-47(61)41-39(55)40(56)42(63-41)48(62)54-38(28-32-19-11-6-12-20-32)46(60)52-36(26-30(3)4)44(58)50-34-23-15-8-16-24-34/h5-24,29-30,35-42,55-56H,25-28H2,1-4H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t35-,36-,37-,38-,39-,40-,41+,42+/m0/s1
InChIKey
YRTNUPYMBXRJBF-LXOACTCTSA-N
Compound name
(2R,3S,4S,5R)-2-N,5-N-bis[(2S)-1-[[(2S)-1-anilino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3,4-dihydroxyoxolane-2,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.4265 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.43378 297.4
[M+Na]+ 885.41572 300.4
[M-H]- 861.41922 305.0
[M+NH4]+ 880.46032 302.4
[M+K]+ 901.38966 297.6
[M+H-H2O]+ 845.42376 274.1
[M+HCOO]- 907.42470 302.2
[M+CH3COO]- 921.44035 304.3
[M+Na-2H]- 883.40117 331.7
[M]+ 862.42595 345.1
[M]- 862.42705 345.1
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.