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]+ 424.217906 204.0
[M+Na]+ 446.199848 205.8
[M-H]- 422.203354 214.0
[M+NH4]+ 441.244453 215.3
[M+K]+ 462.173788 196.1
[M+H-H2O]+ 406.207890 197.6
[M+HCOO]- 468.208831 220.2
[M+CH3COO]- 482.224481 224.2
[M+Na-2H]- 444.185296 207.9
[M]+ 423.21008142 205.6
[M]- 423.21117858 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.