CID 54463498

Schembl8574794

Structural Information

Molecular Formula
C62H42N6O10S2
SMILES
C1=CC=C2C=C(C=CC2=C1)OC3=NC(=NC(=C3)NC4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)NC6=CC(=NC(=N6)OC7=CC8=CC=CC=C8C=C7)OC9=CC1=CC=CC=C1C=C9)S(=O)(=O)O)S(=O)(=O)O)OC1=CC2=CC=CC=C2C=C1
InChI
InChI=1S/C62H42N6O10S2/c69-79(70,71)55-35-49(63-57-37-59(75-51-27-21-39-9-1-5-13-45(39)31-51)67-61(65-57)77-53-29-23-41-11-3-7-15-47(41)33-53)25-19-43(55)17-18-44-20-26-50(36-56(44)80(72,73)74)64-58-38-60(76-52-28-22-40-10-2-6-14-46(40)32-52)68-62(66-58)78-54-30-24-42-12-4-8-16-48(42)34-54/h1-38H,(H,63,65,67)(H,64,66,68)(H,69,70,71)(H,72,73,74)
InChIKey
XDFYZLTWBFNMOH-UHFFFAOYSA-N
Compound name
5-[(2,6-dinaphthalen-2-yloxypyrimidin-4-yl)amino]-2-[2-[4-[(2,6-dinaphthalen-2-yloxypyrimidin-4-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

1094.2404 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.2477 305.9
[M+Na]+ 1117.2296 313.8
[M+NH4]+ 1112.2742 311.2
[M+K]+ 1133.2036 314.0
[M-H]- 1093.2331 309.1
[M+Na-2H]- 1115.2151 326.3
[M]+ 1094.2399 310.4
[M]- 1094.2409 310.4
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

patents stripe