CID 165360823

Dtxsid301340664

Structural Information

Molecular Formula
C60H40N12O27S8
SMILES
C1=CC(=CC=C1N2N=C3C=CC4=C(C3=N2)C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)[N+](=NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)N=[N+](C7=C(C=C(C=C7)/C=C/C8=CC(=C(C=C8)N=[N+](C9=CC=C(C=C9)N1N=C2C=CC3=C(C2=N1)C=C(C=C3S(=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/C60H40N12O27S8/c73-70(41-15-11-39(12-16-41)68-63-50-22-19-45-47(59(50)66-68)29-43(100(76,77)78)31-55(45)104(88,89)90)61-37-9-7-35(53(27-37)102(82,83)84)5-6-36-8-10-38(28-54(36)103(85,86)87)62-72(75)52-24-4-34(26-58(52)107(97,98)99)2-1-33-3-21-49(57(25-33)106(94,95)96)65-71(74)42-17-13-40(14-18-42)69-64-51-23-20-46-48(60(51)67-69)30-44(101(79,80)81)32-56(46)105(91,92)93/h1-32H,(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)/b2-1+,6-5+,70-61?,71-65?,72-62?
InChIKey
LMVRWPNFKURDDK-OZHQEUNKSA-N
Compound name
[4-(6,8-disulfobenzo[e]benzotriazol-2-yl)phenyl]-[4-[(E)-2-[4-[[4-[(E)-2-[4-[[[4-(6,8-disulfobenzo[e]benzotriazol-2-yl)phenyl]-oxidoazaniumylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-oxidoazaniumyl]-3-sulfophenyl]ethenyl]-2-sulfophenyl]imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1615.9891 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1616.9964 255.6
[M+Na]+ 1638.9783 270.9
[M-H]- 1614.9818 264.5
[M+NH4]+ 1634.0229 265.1
[M+K]+ 1654.9523 260.3
[M+H-H2O]+ 1598.9864 253.2
[M+HCOO]- 1660.9873 265.9
[M+CH3COO]- 1675.0030 267.6
[M+Na-2H]- 1636.9638 283.0
[M]+ 1615.9886 306.0
[M]- 1615.9896 306.0
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.