CID 5278199

4-[2-[(3r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-5-[(1-carboxycyclopropyl)carbamoyl]pyrrolidin-3-yl]oxyphenyl]benzoic acid

Structural Information

Molecular Formula
C37H46N4O9
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)C(=O)O)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C37H46N4O9/c1-21(2)30(39-33(44)31(38-22(3)42)24-9-5-4-6-10-24)34(45)41-20-26(19-28(41)32(43)40-37(17-18-37)36(48)49)50-29-12-8-7-11-27(29)23-13-15-25(16-14-23)35(46)47/h7-8,11-16,21,24,26,28,30-31H,4-6,9-10,17-20H2,1-3H3,(H,38,42)(H,39,44)(H,40,43)(H,46,47)(H,48,49)/t26-,28?,30+,31+/m1/s1
InChIKey
XSNFHRNSUXOKBX-NSBNBVSRSA-N
Compound name
4-[2-[(3R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-5-[(1-carboxycyclopropyl)carbamoyl]pyrrolidin-3-yl]oxyphenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

690.3265 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.33378 234.9
[M+Na]+ 713.31572 228.6
[M-H]- 689.31922 243.4
[M+NH4]+ 708.36032 227.6
[M+K]+ 729.28966 229.5
[M+H-H2O]+ 673.32376 229.5
[M+HCOO]- 735.32470 241.4
[M+CH3COO]- 749.34035 280.2
[M+Na-2H]- 711.30117 262.8
[M]+ 690.32595 266.4
[M]- 690.32705 266.4
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.