CID 56841457

Einecs 301-568-5

Structural Information

Molecular Formula
C60H40Cl2N14O26S8
SMILES
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=CC(=C(C=C6)/C=C/C7=C(C=CC=C7S(=O)(=O)O)NC8=NC(=NC(=N8)Cl)NC9=C1C(=CC(=C9)S(=O)(=O)O)C=C(C(=C1O)N=NC1=C(C2=CC=CC=C2C=C1)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Cl)O
InChI
InChI=1S/C60H40Cl2N14O26S8/c61-55-67-57(71-59(69-55)65-41-25-33(103(79,80)81)20-30-22-45(107(91,92)93)49(51(77)47(30)41)75-73-39-18-14-27-6-1-3-8-35(27)53(39)109(97,98)99)63-32-16-12-29(44(24-32)106(88,89)90)13-17-37-38(10-5-11-43(37)105(85,86)87)64-58-68-56(62)70-60(72-58)66-42-26-34(104(82,83)84)21-31-23-46(108(94,95)96)50(52(78)48(31)42)76-74-40-19-15-28-7-2-4-9-36(28)54(40)110(100,101)102/h1-26,77-78H,(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)(H,100,101,102)(H2,63,65,67,69,71)(H2,64,66,68,70,72)/b17-13+,75-73?,76-74?
InChIKey
OWSIQCLPCGXETQ-ZIWOKKSWSA-N
Compound name
5-[[4-chloro-6-[4-[(E)-2-[2-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-6-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1697.9381 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1698.9454 305.9
[M+Na]+ 1720.9273 320.7
[M-H]- 1696.9308 311.8
[M+NH4]+ 1715.9719 312.7
[M+K]+ 1736.9013 306.0
[M+H-H2O]+ 1680.9354 300.1
[M+HCOO]- 1742.9363 312.4
[M+CH3COO]- 1756.9520 313.0
[M+Na-2H]- 1718.9128 322.4
[M]+ 1697.9376 338.5
[M]- 1697.9386 338.5
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.