CID 110067

68345-20-0

Structural Information

Molecular Formula
C31H36N2O6S2
SMILES
CCN(CC)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(CC)CC)C3=C(C=CC4=C3C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H36N2O6S2/c1-5-32(6-2)25-15-9-23(10-16-25)30(24-11-17-26(18-12-24)33(7-3)8-4)31-28-21-27(40(34,35)36)19-13-22(28)14-20-29(31)41(37,38)39/h9-21,30H,5-8H2,1-4H3,(H,34,35,36)(H,37,38,39)
InChIKey
BCYNJKQQXIODNZ-UHFFFAOYSA-N
Compound name
1-[bis[4-(diethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

596.2015 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.20878 238.0
[M+Na]+ 619.19072 239.8
[M-H]- 595.19422 245.7
[M+NH4]+ 614.23532 240.4
[M+K]+ 635.16466 235.6
[M+H-H2O]+ 579.19876 227.7
[M+HCOO]- 641.19970 244.3
[M+CH3COO]- 655.21535 261.8
[M+Na-2H]- 617.17617 240.5
[M]+ 596.20095 244.8
[M]- 596.20205 244.8
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.