CID 145949

Virstatin

Structural Information

Molecular Formula
C16H13NO4
SMILES
C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCCC(=O)O
InChI
InChI=1S/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)
InChIKey
ZHXRDXTYPCPBTI-UHFFFAOYSA-N
Compound name
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

105
Patents

283.08447 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09175 162.0
[M+Na]+ 306.07369 170.3
[M-H]- 282.07719 163.9
[M+NH4]+ 301.11829 178.1
[M+K]+ 322.04763 165.9
[M+H-H2O]+ 266.08173 154.5
[M+HCOO]- 328.08267 178.3
[M+CH3COO]- 342.09832 201.2
[M+Na-2H]- 304.05914 167.0
[M]+ 283.08392 164.1
[M]- 283.08502 164.1
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.