CID 5328836

Bdbm4423

Structural Information

Molecular Formula
C34H34N2O4S
SMILES
C1N(S(=O)(=O)N(C[C@@H]([C@H]1O)O)CC2=CC=CC=C2/C=C/C3=CC=CC=C3)CC4=CC=CC=C4/C=C/C5=CC=CC=C5
InChI
InChI=1S/C34H34N2O4S/c37-33-25-35(23-31-17-9-7-15-29(31)21-19-27-11-3-1-4-12-27)41(39,40)36(26-34(33)38)24-32-18-10-8-16-30(32)22-20-28-13-5-2-6-14-28/h1-22,33-34,37-38H,23-26H2/b21-19+,22-20+/t33-,34-/m0/s1
InChIKey
BSGKQQFWKNMIPL-YFTWMJGDSA-N
Compound name
(4S,5S)-1,1-dioxo-2,7-bis[[2-[(E)-2-phenylethenyl]phenyl]methyl]-1,2,7-thiadiazepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.22394 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.23122 247.2
[M+Na]+ 589.21316 250.3
[M-H]- 565.21666 256.5
[M+NH4]+ 584.25776 248.0
[M+K]+ 605.18710 246.0
[M+H-H2O]+ 549.22120 234.4
[M+HCOO]- 611.22214 254.7
[M+CH3COO]- 625.23779 250.2
[M+Na-2H]- 587.19861 242.5
[M]+ 566.22339 242.0
[M]- 566.22449 242.0
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.