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 306.5
[M+Na]+ 1719.1618 322.0
[M-H]- 1695.1653 311.7
[M+NH4]+ 1714.2064 314.0
[M+K]+ 1735.1358 305.3
[M+H-H2O]+ 1679.1699 296.6
[M+HCOO]- 1741.1708 313.4
[M+CH3COO]- 1755.1865 314.0
[M+Na-2H]- 1717.1473 331.1
[M]+ 1696.1721 355.3
[M]- 1696.1731 355.3
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.