CID 472048

Cyclic sulfamide 5

Structural Information

Molecular Formula
C34H38N2O4S
SMILES
C1=CC=C(C=C1)CC[C@@H]2[C@@H]([C@H]([C@H](N(S(=O)(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CCC5=CC=CC=C5)O)O
InChI
InChI=1S/C34H38N2O4S/c37-33-31(23-21-27-13-5-1-6-14-27)35(25-29-17-9-3-10-18-29)41(39,40)36(26-30-19-11-4-12-20-30)32(34(33)38)24-22-28-15-7-2-8-16-28/h1-20,31-34,37-38H,21-26H2/t31-,32-,33+,34+/m1/s1
InChIKey
DHQTXGHHAQJESR-WZJLIZBTSA-N
Compound name
(3R,4S,5S,6R)-2,7-dibenzyl-1,1-dioxo-3,6-bis(2-phenylethyl)-1,2,7-thiadiazepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.25525 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.26253 246.6
[M+Na]+ 593.24447 248.9
[M-H]- 569.24797 255.7
[M+NH4]+ 588.28907 247.3
[M+K]+ 609.21841 245.7
[M+H-H2O]+ 553.25251 233.6
[M+HCOO]- 615.25345 253.7
[M+CH3COO]- 629.26910 249.5
[M+Na-2H]- 591.22992 242.0
[M]+ 570.25470 242.8
[M]- 570.25580 242.8
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.