CID 3066773

111106-28-6

Structural Information

Molecular Formula
C21H30Cl2N2O5
SMILES
CC(C)CCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C21H30Cl2N2O5/c1-14(2)9-11-25(10-4-12-30-3)21(29)18(7-8-19(26)27)24-20(28)15-5-6-16(22)17(23)13-15/h5-6,13-14,18H,4,7-12H2,1-3H3,(H,24,28)(H,26,27)
InChIKey
GVNDEBPOTTUDBX-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(3-methylbutyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.15317 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.160446 206.3
[M+Na]+ 483.142388 209.1
[M-H]- 459.145894 208.5
[M+NH4]+ 478.186993 215.7
[M+K]+ 499.116328 205.6
[M+H-H2O]+ 443.150430 200.6
[M+HCOO]- 505.151371 215.9
[M+CH3COO]- 519.167021 238.4
[M+Na-2H]- 481.127836 200.2
[M]+ 460.15262142 214.9
[M]- 460.15371858 214.9
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.