CID 133877

82239-77-8

Structural Information

Molecular Formula
C23H22N2O4
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)OC3=CC=C(C=C3)NC(=O)C
InChI
InChI=1S/C23H22N2O4/c1-15-4-6-17(7-5-15)23(28)21-13-10-19(25(21)3)14-22(27)29-20-11-8-18(9-12-20)24-16(2)26/h4-13H,14H2,1-3H3,(H,24,26)
InChIKey
FILYHFFLMZBUSY-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl) 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

390.15796 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.165236 193.9
[M+Na]+ 413.147178 199.9
[M-H]- 389.150684 202.9
[M+NH4]+ 408.191783 204.9
[M+K]+ 429.121118 196.0
[M+H-H2O]+ 373.155220 184.2
[M+HCOO]- 435.156161 215.4
[M+CH3COO]- 449.171811 224.2
[M+Na-2H]- 411.132626 191.5
[M]+ 390.15741142 197.2
[M]- 390.15850858 197.2
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.