CID 56705

Brn 5994647

Structural Information

Molecular Formula
C19H25N3O4
SMILES
CC1(C=C(C(N1)(C)C)C(=O)NCCNC(=O)C2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C19H25N3O4/c1-18(2)11-14(19(3,4)22-18)16(24)21-10-9-20-15(23)12-7-5-6-8-13(12)17(25)26/h5-8,11,22H,9-10H2,1-4H3,(H,20,23)(H,21,24)(H,25,26)
InChIKey
SBHMFOZIJMWLMK-UHFFFAOYSA-N
Compound name
2-[2-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]ethylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.1845 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.19178 183.4
[M+Na]+ 382.17372 188.4
[M-H]- 358.17722 186.4
[M+NH4]+ 377.21832 198.4
[M+K]+ 398.14766 185.2
[M+H-H2O]+ 342.18176 177.5
[M+HCOO]- 404.18270 201.6
[M+CH3COO]- 418.19835 215.4
[M+Na-2H]- 380.15917 183.3
[M]+ 359.18395 182.7
[M]- 359.18505 182.7
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.