CID 16131232

Benzenesulfonic acid, 5-(2-(4-(2-(4-(2-(4-(2-(4-nitro-2-sulfophenyl)ethenyl)phenyl)-2-oxidodiazenyl)-2-sulfophenyl)ethenyl)-3-sulfophenyl)-1-oxidodiazenyl)-2-(2-(4-(2-(4-(2-(4-nitro-2-sulfophenyl)ethenyl)-3-sulfophenyl)-2-oxidodiazenyl)-2-sulfophenyl)ethenyl)-

Structural Information

Molecular Formula
C56H40N8O28S7
SMILES
C1=CC(=CC=C1/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)[N+](=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=[N+](C5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)N=[N+](C7=CC(=C(C=C7)/C=C/C8=C(C=C(C=C8)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C56H40N8O28S7/c65-60(45-21-2-34(3-22-45)1-4-35-16-25-48(63(68)69)32-55(35)98(87,88)89)57-42-18-11-36(50(27-42)93(72,73)74)5-6-37-12-19-43(28-51(37)94(75,76)77)58-61(66)46-23-14-39(53(30-46)96(81,82)83)8-7-38-13-20-44(29-52(38)95(78,79)80)59-62(67)47-24-15-40(54(31-47)97(84,85)86)9-10-41-17-26-49(64(70)71)33-56(41)99(90,91)92/h1-33H,(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)(H,90,91,92)/b4-1+,6-5+,8-7+,10-9+,60-57?,61-58?,62-59?
InChIKey
JROUDDQTYQOGHL-BKFQDEPDSA-N
Compound name
[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]phenyl]-[4-[(E)-2-[4-[[[4-[(E)-2-[4-[[[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]-oxidoazaniumylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazaniumylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1495.9998 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1497.0071 243.6
[M+Na]+ 1518.9890 254.9
[M-H]- 1494.9925 256.3
[M+NH4]+ 1514.0336 253.6
[M+K]+ 1534.9630 247.6
[M+H-H2O]+ 1478.9971 242.1
[M+HCOO]- 1540.9980 254.8
[M+CH3COO]- 1555.0137 256.8
[M+Na-2H]- 1516.9745 288.8
[M]+ 1495.9993 298.2
[M]- 1496.0003 298.2
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.