CID 1858487

Brn 5157580

Structural Information

Molecular Formula
C23H27NO5S
SMILES
CCCCCCC1=CC2=C(C=C1OCC(=O)OCC)OC=C(C2=O)C3=CSC(=N3)C
InChI
InChI=1S/C23H27NO5S/c1-4-6-7-8-9-16-10-17-21(11-20(16)29-13-22(25)27-5-2)28-12-18(23(17)26)19-14-30-15(3)24-19/h10-12,14H,4-9,13H2,1-3H3
InChIKey
VWXGWEOONJWDLF-UHFFFAOYSA-N
Compound name
ethyl 2-[6-hexyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.16098 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.16826 204.2
[M+Na]+ 452.15020 213.5
[M-H]- 428.15370 211.9
[M+NH4]+ 447.19480 215.4
[M+K]+ 468.12414 209.7
[M+H-H2O]+ 412.15824 195.9
[M+HCOO]- 474.15918 220.7
[M+CH3COO]- 488.17483 227.1
[M+Na-2H]- 450.13565 202.7
[M]+ 429.16043 217.6
[M]- 429.16153 217.6
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.