CID 407584

Nsc7576

Structural Information

Molecular Formula
C17H13NO10S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(C(C4C3C=CC=N4)(O)S(=O)(=O)O)(O)S(=O)(=O)O
InChI
InChI=1S/C17H13NO10S2/c19-13-8-4-1-2-5-9(8)14(20)12-11(13)10-6-3-7-18-15(10)17(22,30(26,27)28)16(12,21)29(23,24)25/h1-7,10,15,21-22H,(H,23,24,25)(H,26,27,28)
InChIKey
ZCPINFBBTBQKOP-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-7,12-dioxo-4a,12b-dihydronaphtho[2,3-f]quinoline-5,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

454.99808 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.00536 192.0
[M+Na]+ 477.98730 199.3
[M-H]- 453.99080 189.5
[M+NH4]+ 473.03190 202.8
[M+K]+ 493.96124 196.0
[M+H-H2O]+ 437.99534 188.2
[M+HCOO]- 499.99628 190.4
[M+CH3COO]- 514.01193 218.3
[M+Na-2H]- 475.97275 205.5
[M]+ 454.99753 197.0
[M]- 454.99863 197.0
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.