CID 3055977

Terphenyl thio-achc-3

Structural Information

Molecular Formula
C34H42N2O4S2
SMILES
CC(=O)SCC[N+](C)(C)CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+](C)(C)CCSC(=O)C
InChI
InChI=1S/C34H42N2O4S2/c1-25(37)41-21-19-35(3,4)23-33(39)31-15-11-29(12-16-31)27-7-9-28(10-8-27)30-13-17-32(18-14-30)34(40)24-36(5,6)20-22-42-26(2)38/h7-18H,19-24H2,1-6H3/q+2
InChIKey
DMSQAVIZCYKAJF-UHFFFAOYSA-N
Compound name
2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

606.2586 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.26588 243.3
[M+Na]+ 629.24782 241.9
[M-H]- 605.25132 252.1
[M+NH4]+ 624.29242 245.5
[M+K]+ 645.22176 225.4
[M+H-H2O]+ 589.25586 236.8
[M+HCOO]- 651.25680 249.4
[M+CH3COO]- 665.27245 253.4
[M+Na-2H]- 627.23327 245.3
[M]+ 606.25805 246.7
[M]- 606.25915 246.7
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.