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

34
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 210.6
[M+Na]+ 530.07436 213.5
[M-H]- 506.07786 216.9
[M+NH4]+ 525.11896 217.8
[M+K]+ 546.04830 209.1
[M+H-H2O]+ 490.08240 204.5
[M+HCOO]- 552.08334 217.0
[M+CH3COO]- 566.09899 236.6
[M+Na-2H]- 528.05981 203.2
[M]+ 507.08459 214.3
[M]- 507.08569 214.3
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