CID 11963512

N-(trans-4'-nitro-4-stilbenyl)-n-methyl-5-amino-pentanoic acid

Structural Information

Molecular Formula
C20H22N2O4
SMILES
CN(CCCCC(=O)O)C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H22N2O4/c1-21(15-3-2-4-20(23)24)18-11-7-16(8-12-18)5-6-17-9-13-19(14-10-17)22(25)26/h5-14H,2-4,15H2,1H3,(H,23,24)/b6-5+
InChIKey
QLLZAVDYYAQESE-AATRIKPKSA-N
Compound name
5-[N-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]anilino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.15796 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.165236 185.7
[M+Na]+ 377.147178 188.6
[M-H]- 353.150684 191.4
[M+NH4]+ 372.191783 196.7
[M+K]+ 393.121118 180.8
[M+H-H2O]+ 337.155220 181.1
[M+HCOO]- 399.156161 208.7
[M+CH3COO]- 413.171811 211.6
[M+Na-2H]- 375.132626 188.2
[M]+ 354.15741142 185.6
[M]- 354.15850858 185.6
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

No patent data available for this compound.