CID 165167

Phacolysin

Structural Information

Molecular Formula
C18H12N4O6S2
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)NC3=C(N2)C=C4C(=C3)N=C5C=CC(=CC5=N4)S(=O)(=O)O
InChI
InChI=1S/C18H12N4O6S2/c23-29(24,25)9-1-3-11-13(5-9)21-17-8-16-18(7-15(17)19-11)22-14-6-10(30(26,27)28)2-4-12(14)20-16/h1-8,19,21H,(H,23,24,25)(H,26,27,28)
InChIKey
NSKLSNIHKLDUAI-UHFFFAOYSA-N
Compound name
7,12-dihydroquinoxalino[3,2-b]phenazine-2,9-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

914
Patents

444.01984 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.02712 195.1
[M+Na]+ 467.00906 208.8
[M+NH4]+ 462.05366 199.7
[M+K]+ 482.98300 201.0
[M-H]- 443.01256 193.7
[M+Na-2H]- 464.99451 198.7
[M]+ 444.01929 197.6
[M]- 444.02039 197.6
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

patents stripe