CID 509949

Schembl7483040

Structural Information

Molecular Formula
C25H30N4O2S
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NC[C@@H]4CCC5CC4C5(C)C
InChI
InChI=1S/C25H30N4O2S/c1-4-31-20-12-10-15-7-5-6-8-18(15)21(20)22(30)27-24-29-28-23(32-24)26-14-16-9-11-17-13-19(16)25(17,2)3/h5-8,10,12,16-17,19H,4,9,11,13-14H2,1-3H3,(H,26,28)(H,27,29,30)/t16-,17?,19?/m0/s1
InChIKey
PBARWJJKWDTOCV-MUYFXNHWSA-N
Compound name
N-[5-[[(2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,4-thiadiazol-2-yl]-2-ethoxynaphthalene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

450.20895 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.21623 210.0
[M+Na]+ 473.19817 212.7
[M-H]- 449.20167 211.9
[M+NH4]+ 468.24277 218.2
[M+K]+ 489.17211 211.5
[M+H-H2O]+ 433.20621 195.4
[M+HCOO]- 495.20715 216.5
[M+CH3COO]- 509.22280 215.4
[M+Na-2H]- 471.18362 214.7
[M]+ 450.20840 225.9
[M]- 450.20950 225.9
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.