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]+ 355.16524 185.7
[M+Na]+ 377.14718 188.6
[M-H]- 353.15068 191.4
[M+NH4]+ 372.19178 196.7
[M+K]+ 393.12112 180.8
[M+H-H2O]+ 337.15522 181.1
[M+HCOO]- 399.15616 208.7
[M+CH3COO]- 413.17181 211.6
[M+Na-2H]- 375.13263 188.2
[M]+ 354.15741 185.6
[M]- 354.15851 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.