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 235.1
[M+Na]+ 764.01462 246.8
[M-H]- 740.01812 231.1
[M+NH4]+ 759.05922 238.4
[M+K]+ 779.98856 231.5
[M+H-H2O]+ 724.02266 219.6
[M+HCOO]- 786.02360 240.1
[M+CH3COO]- 800.03925 243.7
[M+Na-2H]- 762.00007 238.4
[M]+ 741.02485 262.1
[M]- 741.02595 262.1
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.