CID 105718

67828-32-4

Structural Information

Molecular Formula
C31H36N2O6S2
SMILES
CCN(CC)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(CC)CC)C3=C4C=CC(=CC4=CC(=C3)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H36N2O6S2/c1-5-32(6-2)25-13-9-22(10-14-25)31(23-11-15-26(16-12-23)33(7-3)8-4)30-21-28(41(37,38)39)20-24-19-27(40(34,35)36)17-18-29(24)30/h9-21,31H,5-8H2,1-4H3,(H,34,35,36)(H,37,38,39)
InChIKey
IGQUBTSSKFJNGK-UHFFFAOYSA-N
Compound name
4-[bis[4-(diethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
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 234.4
[M+Na]+ 619.19072 244.4
[M+NH4]+ 614.23532 238.5
[M+K]+ 635.16466 236.1
[M-H]- 595.19422 238.8
[M+Na-2H]- 617.17617 242.0
[M]+ 596.20095 238.0
[M]- 596.20205 238.0
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.