CID 509760

Schembl7488027

Structural Information

Molecular Formula
C22H26N4O4S
SMILES
CCOC1=C(C2=CC=CC=C2C=C1)C(=O)NC3=NN=C(S3)NCCC(=O)OC(C)(C)C
InChI
InChI=1S/C22H26N4O4S/c1-5-29-16-11-10-14-8-6-7-9-15(14)18(16)19(28)24-21-26-25-20(31-21)23-13-12-17(27)30-22(2,3)4/h6-11H,5,12-13H2,1-4H3,(H,23,25)(H,24,26,28)
InChIKey
COEYZPSHQYACRD-UHFFFAOYSA-N
Compound name
tert-butyl 3-[[5-[(2-ethoxynaphthalene-1-carbonyl)amino]-1,3,4-thiadiazol-2-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

442.16748 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.17476 206.7
[M+Na]+ 465.15670 212.6
[M-H]- 441.16020 212.0
[M+NH4]+ 460.20130 216.0
[M+K]+ 481.13064 208.5
[M+H-H2O]+ 425.16474 197.6
[M+HCOO]- 487.16568 222.2
[M+CH3COO]- 501.18133 232.2
[M+Na-2H]- 463.14215 208.6
[M]+ 442.16693 214.8
[M]- 442.16803 214.8
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

patents stripe