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 197.4
[M+Na]+ 433.15562 202.2
[M-H]- 409.15912 208.2
[M+NH4]+ 428.20022 207.8
[M+K]+ 449.12956 198.7
[M+H-H2O]+ 393.16366 187.6
[M+HCOO]- 455.16460 214.6
[M+CH3COO]- 469.18025 231.9
[M+Na-2H]- 431.14107 198.2
[M]+ 410.16585 201.2
[M]- 410.16695 201.2
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

patents stripe