CID 5279466

Schembl5895704

Structural Information

Molecular Formula
C23H25NO4
SMILES
C1CCC(C1)CCC(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3)/C(=O)O
InChI
InChI=1S/C23H25NO4/c25-22(15-12-17-6-4-5-7-17)24-21(23(26)27)16-18-10-13-20(14-11-18)28-19-8-2-1-3-9-19/h1-3,8-11,13-14,16-17H,4-7,12,15H2,(H,24,25)(H,26,27)/b21-16-
InChIKey
VLIBWMNRZNUENI-PGMHBOJBSA-N
Compound name
(Z)-2-(3-cyclopentylpropanoylamino)-3-(4-phenoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

379.17834 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.18562 192.5
[M+Na]+ 402.16756 193.4
[M-H]- 378.17106 199.4
[M+NH4]+ 397.21216 203.6
[M+K]+ 418.14150 188.9
[M+H-H2O]+ 362.17560 183.4
[M+HCOO]- 424.17654 210.9
[M+CH3COO]- 438.19219 216.2
[M+Na-2H]- 400.15301 189.6
[M]+ 379.17779 189.3
[M]- 379.17889 189.3
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