CID 3087455

L-alanine, n-((3-(4-benzoyl-2,3-dichlorophenoxy)cyclopentyl)carbonyl)-, (1s-trans)-

Structural Information

Molecular Formula
C22H21Cl2NO5
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H]1CC[C@@H](C1)OC2=C(C(=C(C=C2)C(=O)C3=CC=CC=C3)Cl)Cl
InChI
InChI=1S/C22H21Cl2NO5/c1-12(22(28)29)25-21(27)14-7-8-15(11-14)30-17-10-9-16(18(23)19(17)24)20(26)13-5-3-2-4-6-13/h2-6,9-10,12,14-15H,7-8,11H2,1H3,(H,25,27)(H,28,29)/t12-,14-,15-/m0/s1
InChIKey
ZVMRXRFVQRLTIW-QEJZJMRPSA-N
Compound name
(2S)-2-[[(1S,3S)-3-(4-benzoyl-2,3-dichlorophenoxy)cyclopentanecarbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

449.07968 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.08696 201.2
[M+Na]+ 472.06890 206.1
[M-H]- 448.07240 208.9
[M+NH4]+ 467.11350 211.8
[M+K]+ 488.04284 200.7
[M+H-H2O]+ 432.07694 194.8
[M+HCOO]- 494.07788 210.0
[M+CH3COO]- 508.09353 228.3
[M+Na-2H]- 470.05435 195.3
[M]+ 449.07913 204.3
[M]- 449.08023 204.3
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

patents stripe