CID 21101227

Pyrrole-derivative1

Structural Information

Molecular Formula
C23H21NO4
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=CN2C/C=C/C3=CC(=CC=C3)OCC(=O)O
InChI
InChI=1S/C23H21NO4/c1-17-9-11-19(12-10-17)23(27)21-8-4-14-24(21)13-3-6-18-5-2-7-20(15-18)28-16-22(25)26/h2-12,14-15H,13,16H2,1H3,(H,25,26)/b6-3+
InChIKey
CNBLGGYQBCKUKJ-ZZXKWVIFSA-N
Compound name
2-[3-[(E)-3-[2-(4-methylbenzoyl)pyrrol-1-yl]prop-1-enyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

319
Patents

375.14706 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15434 190.6
[M+Na]+ 398.13628 196.4
[M-H]- 374.13978 197.7
[M+NH4]+ 393.18088 201.6
[M+K]+ 414.11022 190.9
[M+H-H2O]+ 358.14432 181.1
[M+HCOO]- 420.14526 210.5
[M+CH3COO]- 434.16091 215.2
[M+Na-2H]- 396.12173 188.8
[M]+ 375.14651 192.9
[M]- 375.14761 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.