CID 3013781

Bdbm4430

Structural Information

Molecular Formula
C36H42N2O4S
SMILES
CC(C)C1=CC=CC(=C1)C2=CC=CC=C2CN3C[C@@H]([C@H](CN(S3(=O)=O)CC4=CC=CC=C4C5=CC(=CC=C5)C(C)C)O)O
InChI
InChI=1S/C36H42N2O4S/c1-25(2)27-13-9-15-29(19-27)33-17-7-5-11-31(33)21-37-23-35(39)36(40)24-38(43(37,41)42)22-32-12-6-8-18-34(32)30-16-10-14-28(20-30)26(3)4/h5-20,25-26,35-36,39-40H,21-24H2,1-4H3/t35-,36-/m0/s1
InChIKey
DMHMNCYXKAKUJN-ZPGRZCPFSA-N
Compound name
(4S,5S)-1,1-dioxo-2,7-bis[[2-(3-propan-2-ylphenyl)phenyl]methyl]-1,2,7-thiadiazepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.2865 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.29378 250.0
[M+Na]+ 621.27572 252.3
[M-H]- 597.27922 259.7
[M+NH4]+ 616.32032 250.0
[M+K]+ 637.24966 250.9
[M+H-H2O]+ 581.28376 237.8
[M+HCOO]- 643.28470 254.7
[M+CH3COO]- 657.30035 252.8
[M+Na-2H]- 619.26117 242.3
[M]+ 598.28595 247.0
[M]- 598.28705 247.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.