CID 56843990

2h-naphtho(1,2-d)triazole-5,8-disulfonic acid, 2-(4-(2-(4-((2-methyl-4-(7-sulfo-2h-naphtho(1,2-d)triazol-2-yl)phenyl)azo)-2-sulfophenyl)ethenyl)-3-sulfophenyl)-, pentasodium salt

Structural Information

Molecular Formula
C41H28N8O15S5
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=C/C6=C(C=C(C=C6)N7N=C8C=C(C9=C(C8=N7)C=C(C=C9)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C41H28N8O15S5/c1-22-16-27(48-44-35-14-6-25-17-29(65(50,51)52)10-12-31(25)40(35)46-48)9-15-34(22)43-42-26-7-4-23(37(18-26)67(56,57)58)2-3-24-5-8-28(19-38(24)68(59,60)61)49-45-36-21-39(69(62,63)64)32-13-11-30(66(53,54)55)20-33(32)41(36)47-49/h2-21H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b3-2+,43-42?
InChIKey
IOVDWTJCJZEVDW-XLIUBJKASA-N
Compound name
2-[4-[(E)-2-[4-[[2-methyl-4-(7-sulfobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-5,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1032.0277 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.0350 262.1
[M+Na]+ 1055.0169 280.8
[M-H]- 1031.0204 264.4
[M+NH4]+ 1050.0615 269.5
[M+K]+ 1070.9909 263.1
[M+H-H2O]+ 1015.0250 250.9
[M+HCOO]- 1077.0259 270.4
[M+CH3COO]- 1091.0416 272.8
[M+Na-2H]- 1053.0024 263.6
[M]+ 1032.0272 304.1
[M]- 1032.0282 304.1
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.