CID 9824507

Ono-8711

Structural Information

Molecular Formula
C22H30ClNO4S
SMILES
CC1=C(C=CC(=C1)Cl)S(=O)(=O)NC[C@@H]2[C@H](C3CCC2CC3)/C=C\CCCC(=O)O
InChI
InChI=1S/C22H30ClNO4S/c1-15-13-18(23)11-12-21(15)29(27,28)24-14-20-17-9-7-16(8-10-17)19(20)5-3-2-4-6-22(25)26/h3,5,11-13,16-17,19-20,24H,2,4,6-10,14H2,1H3,(H,25,26)/b5-3-/t16?,17?,19-,20-/m0/s1
InChIKey
VVEXPDRCGCQELD-CFDZEDGGSA-N
Compound name
(Z)-6-[(2R,3S)-3-[[(4-chloro-2-methylphenyl)sulfonylamino]methyl]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

32
Patents

439.15842 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16570 194.5
[M+Na]+ 462.14764 202.7
[M+NH4]+ 457.19224 201.9
[M+K]+ 478.12158 193.7
[M-H]- 438.15114 192.5
[M+Na-2H]- 460.13309 191.8
[M]+ 439.15787 195.6
[M]- 439.15897 195.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe