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 240.0
[M+Na]+ 630.12606 243.0
[M-H]- 606.12956 247.0
[M+NH4]+ 625.17066 241.8
[M+K]+ 646.10000 237.1
[M+H-H2O]+ 590.13410 230.4
[M+HCOO]- 652.13504 239.8
[M+CH3COO]- 666.15069 247.9
[M+Na-2H]- 628.11151 246.4
[M]+ 607.13629 243.9
[M]- 607.13739 243.9
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.