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
2
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]+ 447.144776 202.3
[M+Na]+ 469.126718 205.3
[M-H]- 445.130224 203.2
[M+NH4]+ 464.171323 211.6
[M+K]+ 485.100658 200.7
[M+H-H2O]+ 429.134760 196.8
[M+HCOO]- 491.135701 211.6
[M+CH3COO]- 505.151351 232.5
[M+Na-2H]- 467.112166 197.2
[M]+ 446.13695142 209.2
[M]- 446.13804858 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.