CID 102063

2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid

Structural Information

Molecular Formula
C26H31N3O2
SMILES
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)C3=C(C=C(C=C3)N(C)C)C(=O)O
InChI
InChI=1S/C26H31N3O2/c1-27(2)20-11-7-18(8-12-20)25(19-9-13-21(14-10-19)28(3)4)23-16-15-22(29(5)6)17-24(23)26(30)31/h7-17,25H,1-6H3,(H,30,31)
InChIKey
BQGGOSXJLSPVRH-UHFFFAOYSA-N
Compound name
2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

104
Patents

417.24164 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.248916 205.6
[M+Na]+ 440.230858 208.4
[M-H]- 416.234364 217.4
[M+NH4]+ 435.275463 215.5
[M+K]+ 456.204798 207.0
[M+H-H2O]+ 400.238900 194.5
[M+HCOO]- 462.239841 228.5
[M+CH3COO]- 476.255491 245.9
[M+Na-2H]- 438.216306 203.2
[M]+ 417.24109142 208.4
[M]- 417.24218858 208.4
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