CID 413004

Leucoberbelin blue i

Structural Information

Molecular Formula
C23H26N2O3S
SMILES
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=CC=CC=C3S(=O)(=O)O
InChI
InChI=1S/C23H26N2O3S/c1-24(2)19-13-9-17(10-14-19)23(18-11-15-20(16-12-18)25(3)4)21-7-5-6-8-22(21)29(26,27)28/h5-16,23H,1-4H3,(H,26,27,28)
InChIKey
MCKLFIWDQVFMEK-UHFFFAOYSA-N
Compound name
2-[bis[4-(dimethylamino)phenyl]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

410.1664 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17368 196.3
[M+Na]+ 433.15562 208.9
[M+NH4]+ 428.20022 203.3
[M+K]+ 449.12956 200.9
[M-H]- 409.15912 202.9
[M+Na-2H]- 431.14107 206.3
[M]+ 410.16585 200.5
[M]- 410.16695 200.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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