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

137
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

literature stripe

Patent stripe

patents stripe