CID 500625

1-({1-[(2s)-2-cyclohexyl-2-(2-cyclohexylpropanoylamino)acetyl](2s,4r)-4-(naphthylmethoxy)pyrrolidin-2-yl}carbonylamino)cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C37H49N3O6
SMILES
CC(C1CCCCC1)C(=O)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/C37H49N3O6/c1-24(25-11-4-2-5-12-25)33(41)38-32(27-14-6-3-7-15-27)35(43)40-22-29(21-31(40)34(42)39-37(19-20-37)36(44)45)46-23-28-17-10-16-26-13-8-9-18-30(26)28/h8-10,13,16-18,24-25,27,29,31-32H,2-7,11-12,14-15,19-23H2,1H3,(H,38,41)(H,39,42)(H,44,45)/t24?,29-,31+,32+/m1/s1
InChIKey
SODYLEJBBDNULJ-AZHFNRCASA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-cyclohexylpropanoylamino)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

631.3621 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.36938 231.7
[M+Na]+ 654.35132 225.3
[M-H]- 630.35482 240.3
[M+NH4]+ 649.39592 228.0
[M+K]+ 670.32526 223.2
[M+H-H2O]+ 614.35936 223.8
[M+HCOO]- 676.36030 235.5
[M+CH3COO]- 690.37595 267.2
[M+Na-2H]- 652.33677 223.0
[M]+ 631.36155 224.6
[M]- 631.36265 224.6
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.