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

62
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 269.3
[M+Na]+ 1117.2296 286.7
[M-H]- 1093.2331 272.2
[M+NH4]+ 1112.2742 276.7
[M+K]+ 1133.2036 267.2
[M+H-H2O]+ 1077.2377 252.4
[M+HCOO]- 1139.2386 277.6
[M+CH3COO]- 1153.2543 279.9
[M+Na-2H]- 1115.2151 283.3
[M]+ 1094.2399 317.5
[M]- 1094.2409 317.5
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