CID 188403

Dermolastin

Structural Information

Molecular Formula
C27H31NOS2
SMILES
CCN(CC=CC#CC(C)(C)C)CC1=CC(=CC=C1)OCC2=CC(=CS2)C3=CSC=C3
InChI
InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3
InChIKey
KIRGLCXNEVICOG-UHFFFAOYSA-N
Compound name
N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

449.1847 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.19198 229.8
[M+Na]+ 472.17392 239.9
[M-H]- 448.17742 238.3
[M+NH4]+ 467.21852 242.6
[M+K]+ 488.14786 230.8
[M+H-H2O]+ 432.18196 216.1
[M+HCOO]- 494.18290 238.9
[M+CH3COO]- 508.19855 234.4
[M+Na-2H]- 470.15937 222.8
[M]+ 449.18415 231.7
[M]- 449.18525 231.7
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.