CID 6449063

172798-58-2

Structural Information

Molecular Formula
C23H26N2O5
SMILES
CC(C)COC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=CC=C2)/C(=O)NCCC(=O)O
InChI
InChI=1S/C23H26N2O5/c1-16(2)15-30-19-10-8-18(9-11-19)22(28)25-20(14-17-6-4-3-5-7-17)23(29)24-13-12-21(26)27/h3-11,14,16H,12-13,15H2,1-2H3,(H,24,29)(H,25,28)(H,26,27)/b20-14-
InChIKey
SWWAGURWRVZPNE-ZHZULCJRSA-N
Compound name
3-[[(Z)-2-[[4-(2-methylpropoxy)benzoyl]amino]-3-phenylprop-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.18417 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.191446 200.2
[M+Na]+ 433.173388 200.7
[M-H]- 409.176894 204.0
[M+NH4]+ 428.217993 208.1
[M+K]+ 449.147328 197.9
[M+H-H2O]+ 393.181430 190.7
[M+HCOO]- 455.182371 218.8
[M+CH3COO]- 469.198021 227.6
[M+Na-2H]- 431.158836 197.5
[M]+ 410.18362142 200.4
[M]- 410.18471858 200.4
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.