CID 3281088

609794-66-3

Structural Information

Molecular Formula
C25H23NO4S
SMILES
CC1=CC=C(C=C1)C2C(=C(C(=O)N2CCC3=CC=C(C=C3)OC)O)C(=O)C4=CC=CS4
InChI
InChI=1S/C25H23NO4S/c1-16-5-9-18(10-6-16)22-21(23(27)20-4-3-15-31-20)24(28)25(29)26(22)14-13-17-7-11-19(30-2)12-8-17/h3-12,15,22,28H,13-14H2,1-2H3
InChIKey
LAPPECMHNVXWLR-UHFFFAOYSA-N
Compound name
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.13477 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.14205 205.2
[M+Na]+ 456.12399 213.3
[M-H]- 432.12749 216.9
[M+NH4]+ 451.16859 217.1
[M+K]+ 472.09793 207.4
[M+H-H2O]+ 416.13203 197.4
[M+HCOO]- 478.13297 221.4
[M+CH3COO]- 492.14862 225.1
[M+Na-2H]- 454.10944 198.2
[M]+ 433.13422 210.6
[M]- 433.13532 210.6
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.