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

6
Patents

460.2838 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.291076 218.6
[M+Na]+ 483.273018 220.6
[M-H]- 459.276524 231.7
[M+NH4]+ 478.317623 227.2
[M+K]+ 499.246958 220.7
[M+H-H2O]+ 443.281060 206.9
[M+HCOO]- 505.282001 242.1
[M+CH3COO]- 519.297651 261.2
[M+Na-2H]- 481.258466 214.3
[M]+ 460.28325142 223.0
[M]- 460.28434858 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