CID 45380432

Coumoxystrobin

Structural Information

Molecular Formula
C26H28O6
SMILES
CCCCC1=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3/C(=C\OC)/C(=O)OC)OC1=O)C
InChI
InChI=1S/C26H28O6/c1-5-6-10-21-17(2)20-13-12-19(14-24(20)32-26(21)28)31-15-18-9-7-8-11-22(18)23(16-29-3)25(27)30-4/h7-9,11-14,16H,5-6,10,15H2,1-4H3/b23-16+
InChIKey
CWVRPJSBNHNJSI-XQNSMLJCSA-N
Compound name
methyl (E)-2-[2-[(3-butyl-4-methyl-2-oxochromen-7-yl)oxymethyl]phenyl]-3-methoxyprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7629
Patents

436.1886 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.19588 206.9
[M+Na]+ 459.17782 213.7
[M-H]- 435.18132 214.9
[M+NH4]+ 454.22242 216.1
[M+K]+ 475.15176 211.2
[M+H-H2O]+ 419.18586 197.0
[M+HCOO]- 481.18680 225.4
[M+CH3COO]- 495.20245 232.3
[M+Na-2H]- 457.16327 206.7
[M]+ 436.18805 216.3
[M]- 436.18915 216.3
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