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

literature stripe

Patent stripe

patents stripe