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
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 311.1
[M+Na]+ 934.06399 316.3
[M-H]- 910.06749 305.0
[M+NH4]+ 929.10859 312.4
[M+K]+ 950.03793 309.5
[M+H-H2O]+ 894.07203 305.1
[M+HCOO]- 956.07297 312.4
[M+CH3COO]- 970.08862 268.9
[M+Na-2H]- 932.04944 319.0
[M]+ 911.07422 334.9
[M]- 911.07532 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.