CID 175480

73398-81-9

Structural Information

Molecular Formula
C28H19N7O12S3
SMILES
C1=CC=C2C(=C1)C(=CC3=NN(N=C23)C4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)N=NC6C(=O)NC(=O)NC6=O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H19N7O12S3/c36-26-25(27(37)30-28(38)29-26)32-31-16-9-7-14(21(11-16)48(39,40)41)5-6-15-8-10-17(12-22(15)49(42,43)44)35-33-20-13-23(50(45,46)47)18-3-1-2-4-19(18)24(20)34-35/h1-13,25H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,36,37,38)
InChIKey
VDALDIXFMKLRCN-UHFFFAOYSA-N
Compound name
2-[3-sulfo-4-[2-[2-sulfo-4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

741.0254 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.03268 241.1
[M+Na]+ 764.01462 249.1
[M+NH4]+ 759.05922 245.3
[M+K]+ 779.98856 247.8
[M-H]- 740.01812 239.9
[M+Na-2H]- 762.00007 260.0
[M]+ 741.02485 243.6
[M]- 741.02595 243.6
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

No patent data available for this compound.