CID 3066774

111106-29-7

Structural Information

Molecular Formula
C20H28Cl2N2O5
SMILES
CCCCCN(CCCOC)C(=O)C(CC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C20H28Cl2N2O5/c1-3-4-5-9-24(10-6-11-29-2)20(28)17(13-18(25)26)23-19(27)14-7-8-15(21)16(22)12-14/h7-8,12,17H,3-6,9-11,13H2,1-2H3,(H,23,27)(H,25,26)
InChIKey
OOAHJPSFFMFEKA-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorobenzoyl)amino]-4-[3-methoxypropyl(pentyl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1375 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.144776 202.6
[M+Na]+ 469.126718 206.0
[M-H]- 445.130224 204.8
[M+NH4]+ 464.171323 212.6
[M+K]+ 485.100658 202.1
[M+H-H2O]+ 429.134760 196.8
[M+HCOO]- 491.135701 213.3
[M+CH3COO]- 505.151351 234.7
[M+Na-2H]- 467.112166 198.0
[M]+ 446.13695142 211.3
[M]- 446.13804858 211.3
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.