CID 74934027

Dtxsid00890307

Structural Information

Molecular Formula
C48H36N8O20S6
SMILES
CC1=C(C=CC(=C1)N(N=C2C=CC(=CC=C3C=CC(=N[N+](=O)C4=CC(=C(C=C4)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)C)C=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)[O-])N=NC7=CC8=C(C=CC=C8S(=O)(=O)O)C(=C7)S(=O)(=O)O
InChI
InChI=1S/C48H36N8O20S6/c1-27-19-35(15-17-41(27)51-49-33-21-39-37(47(25-33)81(71,72)73)5-3-7-43(39)77(59,60)61)55(57)53-31-13-11-29(45(23-31)79(65,66)67)9-10-30-12-14-32(24-46(30)80(68,69)70)54-56(58)36-16-18-42(28(2)20-36)52-50-34-22-40-38(48(26-34)82(74,75)76)6-4-8-44(40)78(62,63)64/h3-26H,1-2H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)
InChIKey
REWCLPBRAPRNAB-UHFFFAOYSA-N
Compound name
[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-[[4-[2-[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-oxidohydrazinylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]ethylidene]-3-sulfocyclohexa-2,5-dien-1-ylidene]amino]-oxoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1236.037 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1237.0443 286.7
[M+Na]+ 1259.0262 294.8
[M+NH4]+ 1254.0708 293.0
[M+K]+ 1275.0002 293.2
[M-H]- 1235.0297 289.4
[M+Na-2H]- 1257.0117 316.4
[M]+ 1236.0365 292.0
[M]- 1236.0375 292.0
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.