CID 3013792

Bdbm4441

Structural Information

Molecular Formula
C34H30N2O6S
SMILES
C1[C@@H]([C@H](CN(S(=O)(=O)N1CC2=CC=CC=C2C3=CC4=CC=CC=C4O3)CC5=CC=CC=C5C6=CC7=CC=CC=C7O6)O)O
InChI
InChI=1S/C34H30N2O6S/c37-29-21-35(19-25-11-1-5-13-27(25)33-17-23-9-3-7-15-31(23)41-33)43(39,40)36(22-30(29)38)20-26-12-2-6-14-28(26)34-18-24-10-4-8-16-32(24)42-34/h1-18,29-30,37-38H,19-22H2/t29-,30-/m0/s1
InChIKey
NIBXFUBAUTVIGY-KYJUHHDHSA-N
Compound name
(4S,5S)-2,7-bis[[2-(1-benzofuran-2-yl)phenyl]methyl]-1,1-dioxo-1,2,7-thiadiazepane-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

594.18243 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.18971 246.6
[M+Na]+ 617.17165 255.6
[M-H]- 593.17515 262.7
[M+NH4]+ 612.21625 250.4
[M+K]+ 633.14559 255.0
[M+H-H2O]+ 577.17969 238.3
[M+HCOO]- 639.18063 256.7
[M+CH3COO]- 653.19628 253.1
[M+Na-2H]- 615.15710 242.8
[M]+ 594.18188 250.3
[M]- 594.18298 250.3
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.