CID 363684

Nsc628756

Structural Information

Molecular Formula
C26H23NO6S2
SMILES
C1C2C(C(C(C1=O)N(C2=O)CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C26H23NO6S2/c28-22-16-21-24(34(30,31)19-12-6-2-7-13-19)25(35(32,33)20-14-8-3-9-15-20)23(22)27(26(21)29)17-18-10-4-1-5-11-18/h1-15,21,23-25H,16-17H2
InChIKey
UOFCHJLYOPATKG-UHFFFAOYSA-N
Compound name
7,8-bis(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]octane-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.09668 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.10396 214.6
[M+Na]+ 532.08590 217.7
[M-H]- 508.08940 216.9
[M+NH4]+ 527.13050 223.2
[M+K]+ 548.05984 213.7
[M+H-H2O]+ 492.09394 206.6
[M+HCOO]- 554.09488 213.2
[M+CH3COO]- 568.11053 219.2
[M+Na-2H]- 530.07135 225.2
[M]+ 509.09613 220.9
[M]- 509.09723 220.9
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.