CID 33279

Fc 111

Structural Information

Molecular Formula
C25H31N2O2S
SMILES
CN(CC[N+](C)(C)CCC1=CC=CC=C1)C(=O)C(C2=CC=CC=C2)(C3=CC=CS3)O
InChI
InChI=1S/C25H31N2O2S/c1-26(17-19-27(2,3)18-16-21-11-6-4-7-12-21)24(28)25(29,23-15-10-20-30-23)22-13-8-5-9-14-22/h4-15,20,29H,16-19H2,1-3H3/q+1
InChIKey
PLDXYQPFKLFACI-UHFFFAOYSA-N
Compound name
2-[(2-hydroxy-2-phenyl-2-thiophen-2-ylacetyl)-methylamino]ethyl-dimethyl-(2-phenylethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.21063 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.21791 204.0
[M+Na]+ 446.19985 205.8
[M-H]- 422.20335 214.0
[M+NH4]+ 441.24445 215.3
[M+K]+ 462.17379 196.1
[M+H-H2O]+ 406.20789 197.6
[M+HCOO]- 468.20883 220.2
[M+CH3COO]- 482.22448 224.2
[M+Na-2H]- 444.18530 207.9
[M]+ 423.21008 205.6
[M]- 423.21118 205.6
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.