CID 457178

2,4-dichlorophenoxyacetyl dipeptide ethyl ester

Structural Information

Molecular Formula
C20H28Cl2N2O5
SMILES
CCOC(=O)[C@H](C(C)C)NC(=O)C(C(C)C)NC(=O)COC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C20H28Cl2N2O5/c1-6-28-20(27)18(12(4)5)24-19(26)17(11(2)3)23-16(25)10-29-15-8-7-13(21)9-14(15)22/h7-9,11-12,17-18H,6,10H2,1-5H3,(H,23,25)(H,24,26)/t17?,18-/m0/s1
InChIKey
CRSFVNZPRZDRQW-ZVAWYAOSSA-N
Compound name
ethyl (2S)-2-[[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1375 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14478 200.9
[M+Na]+ 469.12672 204.1
[M-H]- 445.13022 203.5
[M+NH4]+ 464.17132 211.0
[M+K]+ 485.10066 201.5
[M+H-H2O]+ 429.13476 195.8
[M+HCOO]- 491.13570 210.0
[M+CH3COO]- 505.15135 235.9
[M+Na-2H]- 467.11217 194.3
[M]+ 446.13695 208.7
[M]- 446.13805 208.7
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.