CID 14458355

Brn 6003961

Structural Information

Molecular Formula
C19H29N3O4
SMILES
CC1(C=C(C(N1)(C)C)C(=O)NCCNC(=O)C2CC=CCC2C(=O)O)C
InChI
InChI=1S/C19H29N3O4/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/h5-6,11-13,22H,7-10H2,1-4H3,(H,20,23)(H,21,24)(H,25,26)
InChIKey
WJWCTZGJHRGMMB-UHFFFAOYSA-N
Compound name
6-[2-[(2,2,5,5-tetramethyl-1H-pyrrole-3-carbonyl)amino]ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.21582 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.22310 185.5
[M+Na]+ 386.20504 188.6
[M-H]- 362.20854 187.6
[M+NH4]+ 381.24964 200.2
[M+K]+ 402.17898 185.8
[M+H-H2O]+ 346.21308 179.8
[M+HCOO]- 408.21402 200.8
[M+CH3COO]- 422.22967 216.3
[M+Na-2H]- 384.19049 183.7
[M]+ 363.21527 182.0
[M]- 363.21637 182.0
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.