CID 5278198

1-[[(4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H48N4O8
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=CC=CC=C3C4=CC=C(C=C4)OC)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C37H48N4O8/c1-22(2)31(39-34(44)32(38-23(3)42)25-10-6-5-7-11-25)35(45)41-21-27(20-29(41)33(43)40-37(18-19-37)36(46)47)49-30-13-9-8-12-28(30)24-14-16-26(48-4)17-15-24/h8-9,12-17,22,25,27,29,31-32H,5-7,10-11,18-21H2,1-4H3,(H,38,42)(H,39,44)(H,40,43)(H,46,47)/t27-,29?,31+,32+/m1/s1
InChIKey
QHYOMHNHUVMOBM-FFLWSMLMSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-[2-(4-methoxyphenyl)phenoxy]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

676.3472 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.35448 237.3
[M+Na]+ 699.33642 231.7
[M-H]- 675.33992 247.0
[M+NH4]+ 694.38102 231.3
[M+K]+ 715.31036 232.0
[M+H-H2O]+ 659.34446 230.8
[M+HCOO]- 721.34540 245.7
[M+CH3COO]- 735.36105 279.1
[M+Na-2H]- 697.32187 228.5
[M]+ 676.34665 236.7
[M]- 676.34775 236.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.