CID 112438

70624-19-0

Structural Information

Molecular Formula
C28H36N4O2
SMILES
CN(C)C1=CC=C(C=C1)C(C2=C(C=C(C=C2)N(C)C)C(=O)O)C3=C(C=C(C=C3)N(C)C)N(C)C
InChI
InChI=1S/C28H36N4O2/c1-29(2)20-11-9-19(10-12-20)27(23-15-13-21(30(3)4)17-25(23)28(33)34)24-16-14-22(31(5)6)18-26(24)32(7)8/h9-18,27H,1-8H3,(H,33,34)
InChIKey
ZBACAXKACWJQKR-UHFFFAOYSA-N
Compound name
2-[[2,4-bis(dimethylamino)phenyl]-[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

460.2838 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.29108 218.6
[M+Na]+ 483.27302 220.6
[M-H]- 459.27652 231.7
[M+NH4]+ 478.31762 227.2
[M+K]+ 499.24696 220.7
[M+H-H2O]+ 443.28106 206.9
[M+HCOO]- 505.28200 242.1
[M+CH3COO]- 519.29765 261.2
[M+Na-2H]- 481.25847 214.3
[M]+ 460.28325 223.0
[M]- 460.28435 223.0
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