CID 5279470

Chembl192674

Structural Information

Molecular Formula
C25H29NO4
SMILES
CCC1=CC=CC=C1OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)CCC3CCCC3
InChI
InChI=1S/C25H29NO4/c1-2-20-9-5-6-10-23(20)30-21-14-11-19(12-15-21)17-22(25(28)29)26-24(27)16-13-18-7-3-4-8-18/h5-6,9-12,14-15,17-18H,2-4,7-8,13,16H2,1H3,(H,26,27)(H,28,29)/b22-17-
InChIKey
XWZZKRPLJFIGSJ-XLNRJJMWSA-N
Compound name
(Z)-2-(3-cyclopentylpropanoylamino)-3-[4-(2-ethylphenoxy)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

407.20966 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.21694 201.4
[M+Na]+ 430.19888 202.2
[M-H]- 406.20238 208.2
[M+NH4]+ 425.24348 211.5
[M+K]+ 446.17282 197.4
[M+H-H2O]+ 390.20692 192.2
[M+HCOO]- 452.20786 219.0
[M+CH3COO]- 466.22351 223.4
[M+Na-2H]- 428.18433 196.8
[M]+ 407.20911 199.2
[M]- 407.21021 199.2
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