CID 56706

Brn 5998093

Structural Information

Molecular Formula
C20H27N3O4
SMILES
CC1(C=C(C(N1)(C)C)C(=O)NCCCNC(=O)C2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C20H27N3O4/c1-19(2)12-15(20(3,4)23-19)17(25)22-11-7-10-21-16(24)13-8-5-6-9-14(13)18(26)27/h5-6,8-9,12,23H,7,10-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)
InChIKey
XBNDGZJADCLPGS-UHFFFAOYSA-N
Compound name
2-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

373.20016 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.207436 187.6
[M+Na]+ 396.189378 192.2
[M-H]- 372.192884 190.4
[M+NH4]+ 391.233983 202.1
[M+K]+ 412.163318 188.8
[M+H-H2O]+ 356.197420 181.5
[M+HCOO]- 418.198361 205.5
[M+CH3COO]- 432.214011 218.4
[M+Na-2H]- 394.174826 187.1
[M]+ 373.19961142 187.3
[M]- 373.20070858 187.3
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