CID 461197

173091-93-5

Structural Information

Molecular Formula
C44H53N3O7
SMILES
CC(C)C[C@@]1(C(=O)C(=CN1)[C@@H](CC2=CC=CC=C2)C(=O)OC)C3=CN[C@@](C3=O)(CC4=CC=CC=C4)C[C@@H]([C@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C44H53N3O7/c1-29(2)24-44(38(49)34(27-46-44)33(40(51)53-6)22-30-16-10-7-11-17-30)35-28-45-43(39(35)50,25-32-20-14-9-15-21-32)26-37(48)36(23-31-18-12-8-13-19-31)47-41(52)54-42(3,4)5/h7-21,27-29,33,36-37,45-46,48H,22-26H2,1-6H3,(H,47,52)/t33-,36+,37+,43+,44+/m1/s1
InChIKey
QUDJJQVGSBUVMG-WYIKCZTRSA-N
Compound name
methyl (2R)-2-[(5S)-5-[(5S)-5-benzyl-5-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-4-oxo-1H-pyrrol-3-yl]-5-(2-methylpropyl)-4-oxo-1H-pyrrol-3-yl]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

735.38837 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.39565 269.2
[M+Na]+ 758.37759 264.3
[M-H]- 734.38109 277.0
[M+NH4]+ 753.42219 266.5
[M+K]+ 774.35153 262.5
[M+H-H2O]+ 718.38563 259.7
[M+HCOO]- 780.38657 274.2
[M+CH3COO]- 794.40222 278.8
[M+Na-2H]- 756.36304 260.0
[M]+ 735.38782 269.4
[M]- 735.38892 269.4
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.