CID 14458356

Brn 6006724

Structural Information

Molecular Formula
C20H31N3O4
SMILES
CC1(C=C(C(N1)(C)C)C(=O)NCCCNC(=O)C2CC=CCC2C(=O)O)C
InChI
InChI=1S/C20H31N3O4/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/h5-6,12-14,23H,7-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)
InChIKey
NWFZGYDIBCKBAR-UHFFFAOYSA-N
Compound name
6-[3-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.23145 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.23873 189.7
[M+Na]+ 400.22067 192.3
[M-H]- 376.22417 191.5
[M+NH4]+ 395.26527 203.8
[M+K]+ 416.19461 189.3
[M+H-H2O]+ 360.22871 183.9
[M+HCOO]- 422.22965 204.6
[M+CH3COO]- 436.24530 219.2
[M+Na-2H]- 398.20612 187.4
[M]+ 377.23090 186.5
[M]- 377.23200 186.5
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.