CID 26846

Novdimal

Structural Information

Molecular Formula
C29H40N4O6
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)CC(=O)NC2=CC=C(C=C2)C(=O)OCCN(CC)CC
InChI
InChI=1S/C29H40N4O6/c1-5-32(6-2)17-19-38-28(36)22-9-13-24(14-10-22)30-26(34)21-27(35)31-25-15-11-23(12-16-25)29(37)39-20-18-33(7-3)8-4/h9-16H,5-8,17-21H2,1-4H3,(H,30,34)(H,31,35)
InChIKey
ZMQDNNLHQRKWNG-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

540.2948 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.30208 236.1
[M+Na]+ 563.28402 233.7
[M-H]- 539.28752 243.0
[M+NH4]+ 558.32862 240.0
[M+K]+ 579.25796 234.3
[M+H-H2O]+ 523.29206 223.9
[M+HCOO]- 585.29300 258.1
[M+CH3COO]- 599.30865 265.7
[M+Na-2H]- 561.26947 231.3
[M]+ 540.29425 243.3
[M]- 540.29535 243.3
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.