CID 56843180

86422-60-8

Structural Information

Molecular Formula
C56H40N16O24S6
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)NC5=CC=C(C=C5)NC6=NC(=NC(=N6)[N+]7=CC=CC(=C7)C(=O)O)NC8=C9C(=CC(=C8)S(=O)(=O)O)C=C(C(=C9O)N=NC1=CC=CC=C1S(=O)(=O)O)S(=O)(=O)O)[N+]1=CC=CC(=C1)C(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C56H38N16O24S6/c73-47-43-29(21-41(101(91,92)93)45(47)69-67-35-9-1-3-11-39(35)99(85,86)87)19-33(97(79,80)81)23-37(43)59-53-61-51(63-55(65-53)71-17-5-7-27(25-71)49(75)76)57-31-13-15-32(16-14-31)58-52-62-54(66-56(64-52)72-18-6-8-28(26-72)50(77)78)60-38-24-34(98(82,83)84)20-30-22-42(102(94,95)96)46(48(74)44(30)38)70-68-36-10-2-4-12-40(36)100(88,89)90/h1-26H,(H12-2,57,58,59,60,61,62,63,64,65,66,67,68,69,70,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96)/p+2
InChIKey
JRRIIKCCPJLHGI-UHFFFAOYSA-P
Compound name
1-[4-[4-[[4-(3-carboxypyridin-1-ium-1-yl)-6-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-6-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]pyridin-1-ium-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1512.0725 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1513.0798 298.9
[M+Na]+ 1535.0617 315.5
[M-H]- 1511.0652 302.7
[M+NH4]+ 1530.1063 306.6
[M+K]+ 1551.0357 297.7
[M+H-H2O]+ 1495.0698 289.9
[M+HCOO]- 1557.0707 306.3
[M+CH3COO]- 1571.0864 307.2
[M+Na-2H]- 1533.0472 319.7
[M]+ 1512.0720 349.3
[M]- 1512.0730 349.3
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.