CID 46318

63992-37-0

Structural Information

Molecular Formula
C26H38N4O4
SMILES
CCN(CC)CCOC(=O)C1=CC(=C(C=C1)N)C2=C(C=CC(=C2)C(=O)OCCN(CC)CC)N
InChI
InChI=1S/C26H38N4O4/c1-5-29(6-2)13-15-33-25(31)19-9-11-23(27)21(17-19)22-18-20(10-12-24(22)28)26(32)34-16-14-30(7-3)8-4/h9-12,17-18H,5-8,13-16,27-28H2,1-4H3
InChIKey
QBZJWIQTIRDBOL-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-amino-3-[2-amino-5-[2-(diethylamino)ethoxycarbonyl]phenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.2893 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.29658 221.7
[M+Na]+ 493.27852 222.9
[M-H]- 469.28202 228.9
[M+NH4]+ 488.32312 229.1
[M+K]+ 509.25246 221.8
[M+H-H2O]+ 453.28656 210.4
[M+HCOO]- 515.28750 244.7
[M+CH3COO]- 529.30315 255.6
[M+Na-2H]- 491.26397 216.5
[M]+ 470.28875 226.8
[M]- 470.28985 226.8
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

No patent data available for this compound.