CID 328195

89754-96-1

Structural Information

Molecular Formula
C41H36N4O8S4
SMILES
C1C2(CN(C3=CC=CC=C3N1S(=O)(=O)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5)CN(C6=CC=CC=C6N(C2)S(=O)(=O)C7=CC=CC=C7)S(=O)(=O)C8=CC=CC=C8
InChI
InChI=1S/C41H36N4O8S4/c46-54(47,33-17-5-1-6-18-33)42-29-41(30-43(38-26-14-13-25-37(38)42)55(48,49)34-19-7-2-8-20-34)31-44(56(50,51)35-21-9-3-10-22-35)39-27-15-16-28-40(39)45(32-41)57(52,53)36-23-11-4-12-24-36/h1-28H,29-32H2
InChIKey
FXKPUKOPBVPOBM-UHFFFAOYSA-N
Compound name
1,1',5,5'-tetrakis(benzenesulfonyl)-3,3'-spirobi[2,4-dihydro-1,5-benzodiazepine]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

840.1416 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.14888 295.5
[M+Na]+ 863.13082 297.0
[M-H]- 839.13432 301.6
[M+NH4]+ 858.17542 288.0
[M+K]+ 879.10476 298.2
[M+H-H2O]+ 823.13886 287.0
[M+HCOO]- 885.13980 286.9
[M+CH3COO]- 899.15545 291.2
[M+Na-2H]- 861.11627 303.2
[M]+ 840.14105 288.2
[M]- 840.14215 288.2
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.