CID 460947

Cyclic sulfamide, 4oh-bz deriv.

Structural Information

Molecular Formula
C35H40N2O5S
SMILES
C1[C@H](N(S(=O)(=O)N([C@@H](CC1O)CC2=CC=CC=C2)CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5
InChI
InChI=1S/C35H40N2O5S/c38-25-31-15-11-29(12-16-31)23-36-33(19-27-7-3-1-4-8-27)21-35(40)22-34(20-28-9-5-2-6-10-28)37(43(36,41)42)24-30-13-17-32(26-39)18-14-30/h1-18,33-35,38-40H,19-26H2/t33-,34-/m1/s1
InChIKey
ZZGXLOISHOCWGV-KKLWWLSJSA-N
Compound name
(3R,7R)-3,7-dibenzyl-2,8-bis[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxo-1,2,8-thiadiazocan-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.2658 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.27308 201.9
[M+Na]+ 623.25502 204.7
[M-H]- 599.25852 205.2
[M+NH4]+ 618.29962 201.7
[M+K]+ 639.22896 201.6
[M+H-H2O]+ 583.26306 194.7
[M+HCOO]- 645.26400 204.1
[M+CH3COO]- 659.27965 202.1
[M+Na-2H]- 621.24047 197.3
[M]+ 600.26525 200.9
[M]- 600.26635 200.9
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.