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
1
Annotation Hits

0
References

103
Patents

417.24164 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.24892 205.6
[M+Na]+ 440.23086 208.4
[M-H]- 416.23436 217.4
[M+NH4]+ 435.27546 215.5
[M+K]+ 456.20480 207.0
[M+H-H2O]+ 400.23890 194.5
[M+HCOO]- 462.23984 228.5
[M+CH3COO]- 476.25549 245.9
[M+Na-2H]- 438.21631 203.2
[M]+ 417.24109 208.4
[M]- 417.24219 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