CID 3087456

Ono 1016

Structural Information

Molecular Formula
C24H23Cl2NO7
SMILES
C1C[C@@H](C[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O)OC2=C(C(=C(C=C2)C(=O)C3=CC=CC=C3)Cl)Cl
InChI
InChI=1S/C24H23Cl2NO7/c25-20-16(22(30)13-4-2-1-3-5-13)8-10-18(21(20)26)34-15-7-6-14(12-15)23(31)27-17(24(32)33)9-11-19(28)29/h1-5,8,10,14-15,17H,6-7,9,11-12H2,(H,27,31)(H,28,29)(H,32,33)/t14-,15-,17-/m0/s1
InChIKey
LIZCUFJOLZTAKO-ZOBUZTSGSA-N
Compound name
(2S)-2-[[(1S,3S)-3-(4-benzoyl-2,3-dichlorophenoxy)cyclopentanecarbonyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

507.08514 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.09242 210.9
[M+Na]+ 530.07436 219.2
[M+NH4]+ 525.11896 214.0
[M+K]+ 546.04830 217.3
[M-H]- 506.07786 212.0
[M+Na-2H]- 528.05981 213.4
[M]+ 507.08459 212.3
[M]- 507.08569 212.3
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