CID 166179

71720-85-9

Structural Information

Molecular Formula
C54H40N4O18S4
SMILES
C1C=C(C=CC1(C(=O)NC2=CC=CC3=C(C4=CC=CC=C4C(=C32)OS(=O)(=O)O)OS(=O)(=O)O)N=NC5(CC=C(C=C5)C6=CC=CC=C6)C(=O)NC7=CC=CC8=C(C9=CC=CC=C9C(=C87)OS(=O)(=O)O)OS(=O)(=O)O)C1=CC=CC=C1
InChI
InChI=1S/C54H40N4O18S4/c59-51(55-43-23-11-21-41-45(43)49(75-79(67,68)69)39-19-9-7-17-37(39)47(41)73-77(61,62)63)53(29-25-35(26-30-53)33-13-3-1-4-14-33)57-58-54(31-27-36(28-32-54)34-15-5-2-6-16-34)52(60)56-44-24-12-22-42-46(44)50(76-80(70,71)72)40-20-10-8-18-38(40)48(42)74-78(64,65)66/h1-29,31H,30,32H2,(H,55,59)(H,56,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
InChIKey
DPRRSQNANAGHBU-UHFFFAOYSA-N
Compound name
[1-[[1-[[1-[(9,10-disulfooxyanthracen-1-yl)carbamoyl]-4-phenylcyclohexa-2,4-dien-1-yl]diazenyl]-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-10-sulfooxyanthracen-9-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1160.1221 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.1294 298.9
[M+Na]+ 1183.1113 315.0
[M-H]- 1159.1148 307.3
[M+NH4]+ 1178.1559 307.3
[M+K]+ 1199.0853 297.8
[M+H-H2O]+ 1143.1194 284.5
[M+HCOO]- 1205.1203 307.5
[M+CH3COO]- 1219.1360 309.2
[M+Na-2H]- 1181.0968 320.9
[M]+ 1160.1216 345.9
[M]- 1160.1226 345.9
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.