CID 175374

73003-79-9

Structural Information

Molecular Formula
C40H27N6O14S3
SMILES
CCCOC(=O)C1=CC(=C(C(=C1)OS(=O)(=O)C2=CC=CC3=C2C=CC(=C3O)[N+]#N)OS(=O)(=O)C4=CC=CC5=C4C=CC(=C5O)[N+]#N)OS(=O)(=O)C6=CC=CC7=C6C=CC(=C7O)[N+]#N
InChI
InChI=1S/C40H24N6O14S3/c1-2-18-57-40(50)21-19-31(58-61(51,52)33-9-3-6-25-22(33)12-15-28(44-41)36(25)47)39(60-63(55,56)35-11-5-8-27-24(35)14-17-30(46-43)38(27)49)32(20-21)59-62(53,54)34-10-4-7-26-23(34)13-16-29(45-42)37(26)48/h3-17,19-20H,2,18H2,1H3/p+3
InChIKey
SOCWTMTXXZJZPW-UHFFFAOYSA-Q
Compound name
5-[2,3-bis[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxy]-5-propoxycarbonylphenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

911.07477 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.08205 310.9
[M+Na]+ 934.06399 310.7
[M+NH4]+ 929.10859 311.4
[M+K]+ 950.03793 311.4
[M-H]- 910.06749 309.5
[M+Na-2H]- 932.04944 317.3
[M]+ 911.07422 311.0
[M]- 911.07532 311.0
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.