CID 3073463

148930-18-1

Structural Information

Molecular Formula
C26H24N2O3
SMILES
CC1=CC=C(C=C1)NC2=C(C(N(C2=O)C3=CC=C(C=C3)C)C4=CC=CC=C4)CC(=O)O
InChI
InChI=1S/C26H24N2O3/c1-17-8-12-20(13-9-17)27-24-22(16-23(29)30)25(19-6-4-3-5-7-19)28(26(24)31)21-14-10-18(2)11-15-21/h3-15,25,27H,16H2,1-2H3,(H,29,30)
InChIKey
VCMHRZWYIXKDQZ-UHFFFAOYSA-N
Compound name
2-[4-(4-methylanilino)-1-(4-methylphenyl)-5-oxo-2-phenyl-2H-pyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

412.17868 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18596 201.0
[M+Na]+ 435.16790 207.5
[M-H]- 411.17140 211.7
[M+NH4]+ 430.21250 210.4
[M+K]+ 451.14184 200.7
[M+H-H2O]+ 395.17594 190.4
[M+HCOO]- 457.17688 221.1
[M+CH3COO]- 471.19253 228.0
[M+Na-2H]- 433.15335 198.5
[M]+ 412.17813 200.8
[M]- 412.17923 200.8
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.