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]+ 290.13868 165.7
[M+Na]+ 312.12062 172.4
[M-H]- 288.12412 165.6
[M+NH4]+ 307.16522 180.8
[M+K]+ 328.09456 166.8
[M+H-H2O]+ 272.12866 160.6
[M+HCOO]- 334.12960 172.0
[M+CH3COO]- 348.14525 211.5
[M+Na-2H]- 310.10607 166.6
[M]+ 289.13085 170.8
[M]- 289.13195 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.