CID 11250029

Eluxadoline

Structural Information

Molecular Formula
C32H35N5O5
SMILES
CC1=CC(=CC(=C1C[C@@H](C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)[C@@H](C)C3=NC=C(N3)C4=CC=CC=C4)N)C)C(=O)N
InChI
InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1
InChIKey
QFNHIDANIVGXPE-FNZWTVRRSA-N
Compound name
5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

83
References

710
Patents

569.2638 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.27108 238.4
[M+Na]+ 592.25302 246.4
[M+NH4]+ 587.29762 239.6
[M+K]+ 608.22696 245.6
[M-H]- 568.25652 243.0
[M+Na-2H]- 590.23847 242.9
[M]+ 569.26325 240.2
[M]- 569.26435 240.2
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

patents stripe