CID 460948

Cyclic sulfamide, c-pr-me deriv.

Structural Information

Molecular Formula
C27H36N2O3S
SMILES
C1CC1CN2[C@@H](CC(C[C@H](N(S2(=O)=O)CC3CC3)CC4=CC=CC=C4)O)CC5=CC=CC=C5
InChI
InChI=1S/C27H36N2O3S/c30-27-17-25(15-21-7-3-1-4-8-21)28(19-23-11-12-23)33(31,32)29(20-24-13-14-24)26(18-27)16-22-9-5-2-6-10-22/h1-10,23-27,30H,11-20H2/t25-,26-/m1/s1
InChIKey
DTJIHDRINNSDKY-CLJLJLNGSA-N
Compound name
(3R,7R)-3,7-dibenzyl-2,8-bis(cyclopropylmethyl)-1,1-dioxo-1,2,8-thiadiazocan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.24466 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25194 162.1
[M+Na]+ 491.23388 165.4
[M-H]- 467.23738 166.2
[M+NH4]+ 486.27848 161.5
[M+K]+ 507.20782 164.6
[M+H-H2O]+ 451.24192 158.3
[M+HCOO]- 513.24286 166.4
[M+CH3COO]- 527.25851 164.3
[M+Na-2H]- 489.21933 159.9
[M]+ 468.24411 163.4
[M]- 468.24521 163.4
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.