CID 509333

Schembl7481170

Structural Information

Molecular Formula
C29H26N4O2S
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCC(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H26N4O2S/c1-2-35-25-18-17-22-15-9-10-16-23(22)26(25)27(34)31-29-33-32-28(36-29)30-19-24(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-18,24H,2,19H2,1H3,(H,30,32)(H,31,33,34)
InChIKey
IEAMFMMOUJEHLK-UHFFFAOYSA-N
Compound name
N-[5-(2,2-diphenylethylamino)-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

494.17764 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.18492 215.7
[M+Na]+ 517.16686 221.1
[M-H]- 493.17036 226.4
[M+NH4]+ 512.21146 221.7
[M+K]+ 533.14080 213.4
[M+H-H2O]+ 477.17490 204.1
[M+HCOO]- 539.17584 232.4
[M+CH3COO]- 553.19149 222.9
[M+Na-2H]- 515.15231 217.9
[M]+ 494.17709 219.4
[M]- 494.17819 219.4
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.