CID 44145223

83863-68-7

Structural Information

Molecular Formula
C20H23NO4S
SMILES
C[C@H]1CN(CC[C@]1(C2=CC=CC=C2)C(=O)O)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C20H23NO4S/c1-15-8-10-18(11-9-15)26(24,25)21-13-12-20(19(22)23,16(2)14-21)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,22,23)/t16-,20-/m0/s1
InChIKey
VKTWPLWQOOMXID-JXFKEZNVSA-N
Compound name
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.13477 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.142046 186.4
[M+Na]+ 396.123988 192.3
[M-H]- 372.127494 192.9
[M+NH4]+ 391.168593 198.3
[M+K]+ 412.097928 187.5
[M+H-H2O]+ 356.132030 178.2
[M+HCOO]- 418.132971 196.8
[M+CH3COO]- 432.148621 211.2
[M+Na-2H]- 394.109436 187.7
[M]+ 373.13422142 185.8
[M]- 373.13531858 185.8
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

No patent data available for this compound.