CID 135993882

70210-36-5

Structural Information

Molecular Formula
C48H36N8O16S4
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)O)N=NC2=C(C=C3C=CC(=CC3=C2S(=O)(=O)O)NC(=O)C4=CC=C(C=C4)N=NC5=CC=C(C=C5)C(=O)NC6=CC7=C(C(=C(C=C7C=C6)O)N=NC8=C(C=CC(=C8)S(=O)(=O)C)O)S(=O)(=O)O)O
InChI
InChI=1S/C48H36N8O16S4/c1-73(63,64)33-15-17-39(57)37(23-33)53-55-43-41(59)19-27-7-13-31(21-35(27)45(43)75(67,68)69)49-47(61)25-3-9-29(10-4-25)51-52-30-11-5-26(6-12-30)48(62)50-32-14-8-28-20-42(60)44(46(36(28)22-32)76(70,71)72)56-54-38-24-34(74(2,65)66)16-18-40(38)58/h3-24,57-60H,1-2H3,(H,49,61)(H,50,62)(H,67,68,69)(H,70,71,72)
InChIKey
FNQJOEUJHFHGPE-UHFFFAOYSA-N
Compound name
3-hydroxy-7-[[4-[[4-[[6-hydroxy-7-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]-8-sulfonaphthalen-2-yl]carbamoyl]phenyl]diazenyl]benzoyl]amino]-2-[(2-hydroxy-5-methylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1108.1132 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1109.1205 318.2
[M+Na]+ 1131.1024 333.2
[M-H]- 1107.1059 327.0
[M+NH4]+ 1126.1470 326.8
[M+K]+ 1147.0764 319.1
[M+H-H2O]+ 1091.1105 303.7
[M+HCOO]- 1153.1114 326.3
[M+CH3COO]- 1167.1271 327.4
[M+Na-2H]- 1129.0879 347.0
[M]+ 1108.1127 368.6
[M]- 1108.1137 368.6
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.