CID 101235750

Ns00117088

Structural Information

Molecular Formula
C20H28Cl2N2O5
SMILES
CCCCCN(CCCO)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C20H28Cl2N2O5/c1-2-3-4-10-24(11-5-12-25)20(29)17(8-9-18(26)27)23-19(28)14-6-7-15(21)16(22)13-14/h6-7,13,17,25H,2-5,8-12H2,1H3,(H,23,28)(H,26,27)
InChIKey
JBHQLPRGRQWTME-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorobenzoyl)amino]-5-[3-hydroxypropyl(pentyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1375 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14478 202.3
[M+Na]+ 469.12672 205.3
[M-H]- 445.13022 203.2
[M+NH4]+ 464.17132 211.6
[M+K]+ 485.10066 200.7
[M+H-H2O]+ 429.13476 196.8
[M+HCOO]- 491.13570 211.6
[M+CH3COO]- 505.15135 232.5
[M+Na-2H]- 467.11217 197.2
[M]+ 446.13695 209.2
[M]- 446.13805 209.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.