CID 370130

Nsc642720

Structural Information

Molecular Formula
C44H36NO7S3
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=CC=C5)O)C6=CC=CC=C6)C7=CC=C(C=C7)S(=O)(=O)C
InChI
InChI=1S/C44H35NO7S3/c1-53(47,48)37-20-14-30(15-21-37)35-26-42(33-16-22-38(23-17-33)54(2,49)50)45(43(27-35)34-18-24-39(25-19-34)55(3,51)52)36-28-40(31-10-6-4-7-11-31)44(46)41(29-36)32-12-8-5-9-13-32/h4-29H,1-3H3/p+1
InChIKey
NZJAHSCHKKGYDX-UHFFFAOYSA-O
Compound name
2,6-diphenyl-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

786.1654 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.17268 281.9
[M+Na]+ 809.15462 284.9
[M-H]- 785.15812 295.9
[M+NH4]+ 804.19922 273.1
[M+K]+ 825.12856 272.2
[M+H-H2O]+ 769.16266 269.3
[M+HCOO]- 831.16360 281.4
[M+CH3COO]- 845.17925 272.6
[M+Na-2H]- 807.14007 288.1
[M]+ 786.16485 281.4
[M]- 786.16595 281.4
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.