CID 2906190

436811-19-7

Structural Information

Molecular Formula
C16H19NO4
SMILES
CC(C)C(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C4C3C4
InChI
InChI=1S/C16H19NO4/c1-6(2)13(16(20)21)17-14(18)11-7-3-4-8(10-5-9(7)10)12(11)15(17)19/h3-4,6-13H,5H2,1-2H3,(H,20,21)
InChIKey
ABNVHVKLRCQXOW-UHFFFAOYSA-N
Compound name
2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

289.1314 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.138676 165.7
[M+Na]+ 312.120618 172.4
[M-H]- 288.124124 165.6
[M+NH4]+ 307.165223 180.8
[M+K]+ 328.094558 166.8
[M+H-H2O]+ 272.128660 160.6
[M+HCOO]- 334.129601 172.0
[M+CH3COO]- 348.145251 211.5
[M+Na-2H]- 310.106066 166.6
[M]+ 289.13085142 170.8
[M]- 289.13194858 170.8
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.