CID 16129985

Nsc35616

Structural Information

Molecular Formula
C60H42N10O19S6
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=[N+](C5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)N=NC7=CC=C(C8=CC=CC=C87)N=NC9=CC=C(C=C9)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)N=NC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C60H42N10O19S6/c71-70(46-24-16-40(60(36-46)95(87,88)89)12-11-38-14-18-44(34-58(38)93(81,82)83)64-68-56-32-30-54(50-6-2-4-8-52(50)56)66-62-42-22-27-48(28-23-42)91(75,76)77)69-45-19-15-39(59(35-45)94(84,85)86)10-9-37-13-17-43(33-57(37)92(78,79)80)63-67-55-31-29-53(49-5-1-3-7-51(49)55)65-61-41-20-25-47(26-21-41)90(72,73)74/h1-36H,(H,72,73,74)(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H,87,88,89)/b10-9+,12-11+,65-61?,66-62?,67-63?,68-64?,70-69?
InChIKey
PESYQXATSULHQO-RFGPDUIMSA-N
Compound name
oxido-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethenyl]phenyl]-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]ethenyl]phenyl]iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1398.0952 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1399.1025 314.7
[M+Na]+ 1421.0844 330.7
[M-H]- 1397.0879 325.7
[M+NH4]+ 1416.1290 324.5
[M+K]+ 1437.0584 317.3
[M+H-H2O]+ 1381.0925 304.5
[M+HCOO]- 1443.0934 324.0
[M+CH3COO]- 1457.1091 324.7
[M+Na-2H]- 1419.0699 347.1
[M]+ 1398.0947 370.0
[M]- 1398.0957 370.0
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.