CID 460949

Cyclic sulfamide, 3-ohbz deriv.

Structural Information

Molecular Formula
C33H36N2O5S
SMILES
C1[C@H](N(S(=O)(=O)N([C@@H](CC1O)CC2=CC=CC=C2)CC3=CC(=CC=C3)O)CC4=CC(=CC=C4)O)CC5=CC=CC=C5
InChI
InChI=1S/C33H36N2O5S/c36-31-15-7-13-27(19-31)23-34-29(17-25-9-3-1-4-10-25)21-33(38)22-30(18-26-11-5-2-6-12-26)35(41(34,39)40)24-28-14-8-16-32(37)20-28/h1-16,19-20,29-30,33,36-38H,17-18,21-24H2/t29-,30-/m1/s1
InChIKey
YFJSWRJZEADMPJ-LOYHVIPDSA-N
Compound name
(3R,7R)-3,7-dibenzyl-2,8-bis[(3-hydroxyphenyl)methyl]-1,1-dioxo-1,2,8-thiadiazocan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.2345 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.24178 198.2
[M+Na]+ 595.22372 201.5
[M-H]- 571.22722 201.7
[M+NH4]+ 590.26832 198.5
[M+K]+ 611.19766 198.4
[M+H-H2O]+ 555.23176 191.2
[M+HCOO]- 617.23270 200.7
[M+CH3COO]- 631.24835 198.8
[M+Na-2H]- 593.20917 194.0
[M]+ 572.23395 197.0
[M]- 572.23505 197.0
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.