CID 109671

68155-73-7

Structural Information

Molecular Formula
C37H38N2O9S3
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(C3=CC=C(C=C3)N(CC)CC4=CC(=CC=C4)S(=O)(=O)O)C5=CC=CC=C5S(=O)(=O)O
InChI
InChI=1S/C37H38N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24,37H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
QNOYBCOEQMOHFR-UHFFFAOYSA-N
Compound name
2-[bis[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

750.17395 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.18123 251.8
[M+Na]+ 773.16317 260.6
[M+NH4]+ 768.20777 253.3
[M+K]+ 789.13711 252.9
[M-H]- 749.16667 257.3
[M+Na-2H]- 771.14862 263.1
[M]+ 750.17340 255.8
[M]- 750.17450 255.8
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

patents stripe