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

31
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

literature stripe

Patent stripe

patents stripe