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]+ 392.129256 192.2
[M+Na]+ 414.111198 198.0
[M-H]- 390.114704 198.0
[M+NH4]+ 409.155803 202.2
[M+K]+ 430.085138 192.0
[M+H-H2O]+ 374.119240 181.9
[M+HCOO]- 436.120181 210.2
[M+CH3COO]- 450.135831 218.0
[M+Na-2H]- 412.096646 188.7
[M]+ 391.12143142 192.2
[M]- 391.12252858 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.