CID 177433411

Dtxsid301373178

Structural Information

Molecular Formula
C66H50N16O22S4
SMILES
CC1=CC(=CC=C1)NC2=NC(=NC(=N2)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=C(C=C5)C6=CC(=C(C=C6)N=NC7=C(C8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)NC9=NC(=NC(=N9)NC1=CC(=C(C=C1)O)C(=O)O)NC1=CC=CC(=C1)C)O)O)O)S(=O)(=O)O)NC1=CC(=C(C=C1)O)C(=O)O
InChI
InChI=1S/C66H50N16O22S4/c1-29-5-3-7-35(17-29)67-61-73-63(69-37-11-15-47(83)41(25-37)59(89)90)77-65(75-61)71-45-27-39(105(93,94)95)19-33-23-51(107(99,100)101)55(57(87)53(33)45)81-79-43-13-9-31(21-49(43)85)32-10-14-44(50(86)22-32)80-82-56-52(108(102,103)104)24-34-20-40(106(96,97)98)28-46(54(34)58(56)88)72-66-76-62(68-36-8-4-6-30(2)18-36)74-64(78-66)70-38-12-16-48(84)42(26-38)60(91)92/h3-28,83-88H,1-2H3,(H,89,90)(H,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H3,67,69,71,73,75,77)(H3,68,70,72,74,76,78)
InChIKey
READEKFXBYRKTR-UHFFFAOYSA-N
Compound name
5-[[4-[[7-[[4-[4-[[8-[[4-(3-carboxy-4-hydroxyanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1546.2168 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1547.2241 338.9
[M+Na]+ 1569.2060 353.6
[M-H]- 1545.2095 344.9
[M+NH4]+ 1564.2506 345.4
[M+K]+ 1585.1800 337.3
[M+H-H2O]+ 1529.2141 324.4
[M+HCOO]- 1591.2150 344.1
[M+CH3COO]- 1605.2307 344.1
[M+Na-2H]- 1567.1915 362.7
[M]+ 1546.2163 377.5
[M]- 1546.2173 377.5
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.