CID 467074

4-{4-[(2s,3r)-2-((s)-2-tert-butoxycarbonylamino-3-carbamoyl-propanoylamino)-4-((s)-2-tert-butylcarbamoyl-pyrrolidin-1-yl)-3-hydroxy-butyl]-phenoxy}-butyric acid ethyl ester

Structural Information

Molecular Formula
C34H55N5O9
SMILES
CCOC(=O)CCCOC1=CC=C(C=C1)C[C@@H]([C@@H](CN2CCC[C@H]2C(=O)NC(C)(C)C)O)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H55N5O9/c1-8-46-29(42)12-10-18-47-23-15-13-22(14-16-23)19-24(27(40)21-39-17-9-11-26(39)31(44)38-33(2,3)4)36-30(43)25(20-28(35)41)37-32(45)48-34(5,6)7/h13-16,24-27,40H,8-12,17-21H2,1-7H3,(H2,35,41)(H,36,43)(H,37,45)(H,38,44)/t24-,25-,26-,27+/m0/s1
InChIKey
SRHVUZCUIYBUPT-YIPNQBBMSA-N
Compound name
ethyl 4-[4-[(2S,3R)-2-[[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxybutyl]phenoxy]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.39996 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.40724 233.1
[M+Na]+ 700.38918 249.9
[M-H]- 676.39268 248.3
[M+NH4]+ 695.43378 246.8
[M+K]+ 716.36312 242.9
[M+H-H2O]+ 660.39722 232.9
[M+HCOO]- 722.39816 230.6
[M+CH3COO]- 736.41381 282.4
[M+Na-2H]- 698.37463 270.9
[M]+ 677.39941 228.3
[M]- 677.40051 228.3
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.