CID 457177

Ethyl 2-[[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C21H30Cl2N2O5
SMILES
CCOC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C21H30Cl2N2O5/c1-6-29-21(28)19(13(4)5)25-20(27)16(9-12(2)3)24-18(26)11-30-17-8-7-14(22)10-15(17)23/h7-8,10,12-13,16,19H,6,9,11H2,1-5H3,(H,24,26)(H,25,27)
InChIKey
ISEBOIHGLAGRHC-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.15317 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.16045 205.5
[M+Na]+ 483.14239 208.2
[M-H]- 459.14589 207.9
[M+NH4]+ 478.18699 215.0
[M+K]+ 499.11633 205.4
[M+H-H2O]+ 443.15043 200.2
[M+HCOO]- 505.15137 214.2
[M+CH3COO]- 519.16702 238.7
[M+Na-2H]- 481.12784 198.4
[M]+ 460.15262 213.6
[M]- 460.15372 213.6
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.