CID 43501

Thio-achc-3

Structural Information

Molecular Formula
C28H38N2O4S2
SMILES
CC(=O)SCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCSC(=O)C
InChI
InChI=1S/C28H38N2O4S2/c1-21(31)35-17-15-29(3,4)27(33)19-23-7-11-25(12-8-23)26-13-9-24(10-14-26)20-28(34)30(5,6)16-18-36-22(2)32/h7-14H,15-20H2,1-6H3/q+2
InChIKey
VKZJCNCUBSDCRI-UHFFFAOYSA-N
Compound name
2-acetylsulfanylethyl-[2-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2273 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.23458 221.9
[M+Na]+ 553.21652 221.6
[M-H]- 529.22002 228.5
[M+NH4]+ 548.26112 227.8
[M+K]+ 569.19046 206.0
[M+H-H2O]+ 513.22456 217.1
[M+HCOO]- 575.22550 228.7
[M+CH3COO]- 589.24115 238.4
[M+Na-2H]- 551.20197 224.4
[M]+ 530.22675 225.4
[M]- 530.22785 225.4
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.