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 200.3
[M+Na]+ 472.06890 210.9
[M+NH4]+ 467.11350 205.7
[M+K]+ 488.04284 207.2
[M-H]- 448.07240 203.4
[M+Na-2H]- 470.05435 204.9
[M]+ 449.07913 202.9
[M]- 449.08023 202.9
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

patents stripe