CID 161183

Dtxsid60889656

Structural Information

Molecular Formula
C41H28N8O12S4
SMILES
CC1=C(C=CC(=C1)N2N=C3C=CC4=C(C3=N2)C=CC(=C4)S(=O)(=O)O)N=NC5=CC(=C(C=C5)C=CC6=C(C=C(C=C6)N7N=C8C=C(C9=CC=CC=C9C8=N7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H28N8O12S4/c1-23-18-28(48-44-35-16-10-26-19-30(62(50,51)52)14-15-31(26)40(35)46-48)13-17-34(23)43-42-27-11-8-24(37(20-27)63(53,54)55)6-7-25-9-12-29(21-38(25)64(56,57)58)49-45-36-22-39(65(59,60)61)32-4-2-3-5-33(32)41(36)47-49/h2-22H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
BSPHVZQLBXWDHZ-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-[[2-methyl-4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

952.0709 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.07818 275.6
[M+Na]+ 975.06012 285.8
[M+NH4]+ 970.10472 281.3
[M+K]+ 991.03406 284.0
[M-H]- 951.06362 277.9
[M+Na-2H]- 973.04557 293.0
[M]+ 952.07035 280.1
[M]- 952.07145 280.1
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.