CID 74935371

Dtxsid90890295

Structural Information

Molecular Formula
C48H36N8O18S6
SMILES
CC1=C(C=CC(=C1)N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC(=C(C=C4)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)C)S(=O)(=O)O)S(=O)(=O)O)N=NC7=CC8=C(C=CC=C8S(=O)(=O)O)C(=C7)S(=O)(=O)O
InChI
InChI=1S/C48H36N8O18S6/c1-27-19-31(15-17-41(27)55-53-35-21-39-37(47(25-35)79(69,70)71)5-3-7-43(39)75(57,58)59)49-51-33-13-11-29(45(23-33)77(63,64)65)9-10-30-12-14-34(24-46(30)78(66,67)68)52-50-32-16-18-42(28(2)20-32)56-54-36-22-40-38(48(26-36)80(72,73)74)6-4-8-44(40)76(60,61)62/h3-26H,1-2H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKey
WCSIKCYFXIQEAI-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[2-[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1204.0472 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1205.0545 311.5
[M+Na]+ 1227.0364 327.8
[M-H]- 1203.0399 320.4
[M+NH4]+ 1222.0810 320.3
[M+K]+ 1243.0104 312.6
[M+H-H2O]+ 1187.0445 301.3
[M+HCOO]- 1249.0454 320.0
[M+CH3COO]- 1263.0611 321.1
[M+Na-2H]- 1225.0219 336.1
[M]+ 1204.0467 358.1
[M]- 1204.0477 358.1
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.