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]+ 378.238726 189.7
[M+Na]+ 400.220668 192.3
[M-H]- 376.224174 191.5
[M+NH4]+ 395.265273 203.8
[M+K]+ 416.194608 189.3
[M+H-H2O]+ 360.228710 183.9
[M+HCOO]- 422.229651 204.6
[M+CH3COO]- 436.245301 219.2
[M+Na-2H]- 398.206116 187.4
[M]+ 377.23090142 186.5
[M]- 377.23199858 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.