CID 500626

1-[[(2s,4r)-1-[(2s)-2-cyclohexyl-2-(4-ethoxycarbonylanilino)acetyl]-4-(1-naphthylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H43N3O7
SMILES
CCOC(=O)C1=CC=C(C=C1)N[C@@H](C2CCCCC2)C(=O)N3C[C@@H](C[C@H]3C(=O)NC4(CC4)C(=O)O)OCC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C37H43N3O7/c1-2-46-35(43)26-15-17-28(18-16-26)38-32(25-10-4-3-5-11-25)34(42)40-22-29(21-31(40)33(41)39-37(19-20-37)36(44)45)47-23-27-13-8-12-24-9-6-7-14-30(24)27/h6-9,12-18,25,29,31-32,38H,2-5,10-11,19-23H2,1H3,(H,39,41)(H,44,45)/t29-,31+,32+/m1/s1
InChIKey
YDLKGPMSEXWGHS-GHPAMLPFSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(4-ethoxycarbonylanilino)acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.3101 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.31738 235.2
[M+Na]+ 664.29932 232.2
[M-H]- 640.30282 245.4
[M+NH4]+ 659.34392 231.5
[M+K]+ 680.27326 229.8
[M+H-H2O]+ 624.30736 226.6
[M+HCOO]- 686.30830 244.1
[M+CH3COO]- 700.32395 268.4
[M+Na-2H]- 662.28477 229.5
[M]+ 641.30955 234.1
[M]- 641.31065 234.1
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.