CID 370128

Nsc642719

Structural Information

Molecular Formula
C46H40NO11S5
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=C(C=C3)S(=O)(=O)C)C4=CC(=C(C(=C4)C5=CC=C(C=C5)S(=O)(=O)C)O)C6=CC=C(C=C6)S(=O)(=O)C)C7=CC=C(C=C7)S(=O)(=O)C
InChI
InChI=1S/C46H39NO11S5/c1-59(49,50)37-16-6-30(7-17-37)35-26-44(33-12-22-40(23-13-33)62(4,55)56)47(45(27-35)34-14-24-41(25-15-34)63(5,57)58)36-28-42(31-8-18-38(19-9-31)60(2,51)52)46(48)43(29-36)32-10-20-39(21-11-32)61(3,53)54/h6-29H,1-5H3/p+1
InChIKey
DZDWXVZMWRRQTJ-UHFFFAOYSA-O
Compound name
2,6-bis(4-methylsulfonylphenyl)-4-[2,4,6-tris(4-methylsulfonylphenyl)pyridin-1-ium-1-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.1205 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.12778 293.4
[M+Na]+ 965.10972 291.6
[M-H]- 941.11322 301.0
[M+NH4]+ 960.15432 278.9
[M+K]+ 981.08366 280.1
[M+H-H2O]+ 925.11776 282.0
[M+HCOO]- 987.11870 283.6
[M+CH3COO]- 1001.1344 286.4
[M+Na-2H]- 963.09517 311.0
[M]+ 942.11995 289.1
[M]- 942.12105 289.1
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.