CID 5278355

Rds 1712

Structural Information

Molecular Formula
C23H18FNO4
SMILES
C1=CC=C(C=C1)C2=CN(C=C2/C=C/C(=O)CC(=O)C(=O)O)CC3=CC=C(C=C3)F
InChI
InChI=1S/C23H18FNO4/c24-19-9-6-16(7-10-19)13-25-14-18(8-11-20(26)12-22(27)23(28)29)21(15-25)17-4-2-1-3-5-17/h1-11,14-15H,12-13H2,(H,28,29)/b11-8+
InChIKey
RLHCTBNHVKIBTQ-DHZHZOJOSA-N
Compound name
(E)-6-[1-[(4-fluorophenyl)methyl]-4-phenylpyrrol-3-yl]-2,4-dioxohex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.12198 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12926 192.2
[M+Na]+ 414.11120 198.0
[M-H]- 390.11470 198.0
[M+NH4]+ 409.15580 202.2
[M+K]+ 430.08514 192.0
[M+H-H2O]+ 374.11924 181.9
[M+HCOO]- 436.12018 210.2
[M+CH3COO]- 450.13583 218.0
[M+Na-2H]- 412.09665 188.7
[M]+ 391.12143 192.2
[M]- 391.12253 192.2
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.