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

106
Patents

283.08447 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.091746 162.0
[M+Na]+ 306.073688 170.3
[M-H]- 282.077194 163.9
[M+NH4]+ 301.118293 178.1
[M+K]+ 322.047628 165.9
[M+H-H2O]+ 266.081730 154.5
[M+HCOO]- 328.082671 178.3
[M+CH3COO]- 342.098321 201.2
[M+Na-2H]- 304.059136 167.0
[M]+ 283.08392142 164.1
[M]- 283.08501858 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

literature stripe

Patent stripe

patents stripe