CID 105715

Einecs 267-251-8

Structural Information

Molecular Formula
C37H38N2O6S2
SMILES
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(C3=CC=C(C=C3)N(CC)CC4=CC=CC=C4)C5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C37H38N2O6S2/c1-3-38(26-28-11-7-5-8-12-28)32-19-15-30(16-20-32)37(35-24-23-34(46(40,41)42)25-36(35)47(43,44)45)31-17-21-33(22-18-31)39(4-2)27-29-13-9-6-10-14-29/h5-25,37H,3-4,26-27H2,1-2H3,(H,40,41,42)(H,43,44,45)
InChIKey
VMXLVYWJPWIZHK-UHFFFAOYSA-N
Compound name
4-[bis[4-[benzyl(ethyl)amino]phenyl]methyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

670.2171 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.22438 248.1
[M+Na]+ 693.20632 260.3
[M+NH4]+ 688.25092 252.2
[M+K]+ 709.18026 250.4
[M-H]- 669.20982 256.7
[M+Na-2H]- 691.19177 261.0
[M]+ 670.21655 253.3
[M]- 670.21765 253.3
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

patents stripe