CID 86811225

1523572-05-5

Structural Information

Molecular Formula
C28H33NO8S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(COS(=O)(=O)C3=CC=C(C=C3)C)COS(=O)(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C28H33NO8S3/c1-22-4-10-25(11-5-22)38(30,31)29-18-16-28(17-19-29,20-36-39(32,33)26-12-6-23(2)7-13-26)21-37-40(34,35)27-14-8-24(3)9-15-27/h4-15H,16-21H2,1-3H3
InChIKey
WOWYUWRCXZYUAK-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)sulfonyl-4-[(4-methylphenyl)sulfonyloxymethyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.13684 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.14412 229.2
[M+Na]+ 630.12606 238.8
[M+NH4]+ 625.17066 233.6
[M+K]+ 646.10000 228.0
[M-H]- 606.12956 231.8
[M+Na-2H]- 628.11151 238.8
[M]+ 607.13629 232.8
[M]- 607.13739 232.8
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.