CID 3019452

Einecs 281-233-7

Structural Information

Molecular Formula
C27H29NO4S
SMILES
CC1CN(CCC1(C2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C27H29NO4S/c1-21-13-15-25(16-14-21)33(30,31)28-18-17-27(22(2)19-28,24-11-7-4-8-12-24)26(29)32-20-23-9-5-3-6-10-23/h3-16,22H,17-20H2,1-2H3
InChIKey
BKRKRKJVVVDWKX-UHFFFAOYSA-N
Compound name
benzyl 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

463.18173 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.189006 212.8
[M+Na]+ 486.170948 217.3
[M-H]- 462.174454 222.7
[M+NH4]+ 481.215553 220.9
[M+K]+ 502.144888 211.7
[M+H-H2O]+ 446.178990 201.6
[M+HCOO]- 508.179931 223.5
[M+CH3COO]- 522.195581 229.5
[M+Na-2H]- 484.156396 213.2
[M]+ 463.18118142 213.1
[M]- 463.18227858 213.1
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