CID 3013779

Bdbm4428

Structural Information

Molecular Formula
C32H34N2O4S
SMILES
CC1=CC(=CC=C1)C2=CC=CC=C2CN3C[C@@H]([C@H](CN(S3(=O)=O)CC4=CC=CC=C4C5=CC=CC(=C5)C)O)O
InChI
InChI=1S/C32H34N2O4S/c1-23-9-7-13-25(17-23)29-15-5-3-11-27(29)19-33-21-31(35)32(36)22-34(39(33,37)38)20-28-12-4-6-16-30(28)26-14-8-10-24(2)18-26/h3-18,31-32,35-36H,19-22H2,1-2H3/t31-,32-/m0/s1
InChIKey
GVURFWRIUKKRQX-ACHIHNKUSA-N
Compound name
(4S,5S)-2,7-bis[[2-(3-methylphenyl)phenyl]methyl]-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

542.22394 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.23122 239.7
[M+Na]+ 565.21316 244.5
[M-H]- 541.21666 250.1
[M+NH4]+ 560.25776 242.0
[M+K]+ 581.18710 242.0
[M+H-H2O]+ 525.22120 227.4
[M+HCOO]- 587.22214 247.4
[M+CH3COO]- 601.23779 244.1
[M+Na-2H]- 563.19861 234.7
[M]+ 542.22339 236.3
[M]- 542.22449 236.3
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.