CID 488166

4-(methyl[?]yl)-4-oxo-butanoic acid

Structural Information

Molecular Formula
C19H22N2O3
SMILES
CC1=CC2=C(C=C1)N3CCN(C4C3=C2CCC4)C(=O)CCC(=O)O
InChI
InChI=1S/C19H22N2O3/c1-12-5-6-15-14(11-12)13-3-2-4-16-19(13)21(15)10-9-20(16)17(22)7-8-18(23)24/h5-6,11,16H,2-4,7-10H2,1H3,(H,23,24)
InChIKey
SNZKEEVBPFCTFL-UHFFFAOYSA-N
Compound name
4-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.16306 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17034 177.7
[M+Na]+ 349.15228 184.1
[M-H]- 325.15578 178.6
[M+NH4]+ 344.19688 193.3
[M+K]+ 365.12622 179.0
[M+H-H2O]+ 309.16032 169.7
[M+HCOO]- 371.16126 189.2
[M+CH3COO]- 385.17691 186.6
[M+Na-2H]- 347.13773 178.7
[M]+ 326.16251 177.8
[M]- 326.16361 177.8
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

No patent data available for this compound.