CID 510804

1h-pyrrole-2-butanoic acid, 1-(cyclohexylmethyl)-a,g-dioxo-

Structural Information

Molecular Formula
C15H19NO4
SMILES
C1CCC(CC1)CN2C=CC=C2C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H19NO4/c17-13(9-14(18)15(19)20)12-7-4-8-16(12)10-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,19,20)
InChIKey
SOBIHADDYJIHSC-UHFFFAOYSA-N
Compound name
4-[1-(cyclohexylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

277.1314 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 164.8
[M+Na]+ 300.12062 167.8
[M-H]- 276.12412 167.6
[M+NH4]+ 295.16522 179.5
[M+K]+ 316.09456 165.5
[M+H-H2O]+ 260.12866 157.2
[M+HCOO]- 322.12960 180.8
[M+CH3COO]- 336.14525 195.6
[M+Na-2H]- 298.10607 162.2
[M]+ 277.13085 161.4
[M]- 277.13195 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe