CID 3066771

111106-23-1

Structural Information

Molecular Formula
C21H30F2N2O5
SMILES
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)F)F
InChI
InChI=1S/C21H30F2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)
InChIKey
VSGDJDOYVKBTLL-UHFFFAOYSA-N
Compound name
4-[(3,4-difluorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.21228 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.21956 204.0
[M+Na]+ 451.20150 205.5
[M-H]- 427.20500 203.3
[M+NH4]+ 446.24610 212.6
[M+K]+ 467.17544 203.9
[M+H-H2O]+ 411.20954 193.4
[M+HCOO]- 473.21048 221.0
[M+CH3COO]- 487.22613 235.8
[M+Na-2H]- 449.18695 198.1
[M]+ 428.21173 206.8
[M]- 428.21283 206.8
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.