CID 56842293

86422-61-9

Structural Information

Molecular Formula
C68H52N18O24S6
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)[N+]3=CC=CC(=C3)C(=O)O)NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)NC6=NC(=NC(=N6)NC7=CC(=C(C=C7)N=NC8=CC9=C(C=CC=C9S(=O)(=O)O)C(=C8)S(=O)(=O)O)NC(=O)C)[N+]1=CC=CC(=C1)C(=O)O)S(=O)(=O)O)S(=O)(=O)O)N=NC1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C68H50N18O24S6/c1-35(87)69-53-27-41(19-21-51(53)83-81-45-25-49-47(59(31-45)115(105,106)107)9-3-11-55(49)111(93,94)95)71-63-75-65(79-67(77-63)85-23-5-7-39(33-85)61(89)90)73-43-17-15-37(57(29-43)113(99,100)101)13-14-38-16-18-44(30-58(38)114(102,103)104)74-66-76-64(78-68(80-66)86-24-6-8-40(34-86)62(91)92)72-42-20-22-52(54(28-42)70-36(2)88)84-82-46-26-50-48(60(32-46)116(108,109)110)10-4-12-56(50)112(96,97)98/h3-34H,1-2H3,(H12-2,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110)/p+2
InChIKey
YCYJNMHVUVHSBW-UHFFFAOYSA-P
Compound name
1-[4-[3-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]-6-[4-[(E)-2-[4-[[4-[3-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]-6-(3-carboxypyridin-1-ium-1-yl)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-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

1696.1726 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1697.1799 320.5
[M+Na]+ 1719.1618 329.9
[M+NH4]+ 1714.2064 328.2
[M+K]+ 1735.1358 326.7
[M-H]- 1695.1653 326.5
[M+Na-2H]- 1717.1473 345.5
[M]+ 1696.1721 327.8
[M]- 1696.1731 327.8
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.