CID 3066768

(+-)-4-((3,4-dichlorobenzoyl)amino)-5-((3-ethoxypropyl)pentylamino)-5-oxopentanoic acid

Structural Information

Molecular Formula
C22H32Cl2N2O5
SMILES
CCCCCN(CCCOCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C22H32Cl2N2O5/c1-3-5-6-12-26(13-7-14-31-4-2)22(30)19(10-11-20(27)28)25-21(29)16-8-9-17(23)18(24)15-16/h8-9,15,19H,3-7,10-14H2,1-2H3,(H,25,29)(H,27,28)
InChIKey
OHVYCIRMTMPPFO-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorobenzoyl)amino]-5-[3-ethoxypropyl(pentyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.16882 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.17610 211.6
[M+Na]+ 497.15804 214.1
[M-H]- 473.16154 213.4
[M+NH4]+ 492.20264 220.4
[M+K]+ 513.13198 209.8
[M+H-H2O]+ 457.16608 205.3
[M+HCOO]- 519.16702 221.6
[M+CH3COO]- 533.18267 240.3
[M+Na-2H]- 495.14349 205.9
[M]+ 474.16827 221.0
[M]- 474.16937 221.0
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.