CID 175374

Einecs 277-204-3

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
2
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]+ 912.082046 311.1
[M+Na]+ 934.063988 316.3
[M-H]- 910.067494 305.0
[M+NH4]+ 929.108593 312.4
[M+K]+ 950.037928 309.5
[M+H-H2O]+ 894.072030 305.1
[M+HCOO]- 956.072971 312.4
[M+CH3COO]- 970.088621 268.9
[M+Na-2H]- 932.049436 319.0
[M]+ 911.07422142 334.9
[M]- 911.07531858 334.9
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.