CID 6476323

9-methoxystrobilurin k

Structural Information

Molecular Formula
C27H36O7
SMILES
C/C(=C(/C=C/C1=CC2=C(C=C1)OC[C@@H](C(O2)(C)C)OC(C)(C)C=C)\OC)/C(=C\OC)/C(=O)OC
InChI
InChI=1S/C27H36O7/c1-10-26(3,4)34-24-17-32-22-14-12-19(15-23(22)33-27(24,5)6)11-13-21(30-8)18(2)20(16-29-7)25(28)31-9/h10-16,24H,1,17H2,2-9H3/b13-11+,20-16+,21-18+/t24-/m0/s1
InChIKey
WJEHUVUPSLQNSI-GHJTYKTFSA-N
Compound name
methyl (2E,3E,5E)-6-[(3S)-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepin-7-yl]-4-methoxy-2-(methoxymethylidene)-3-methylhexa-3,5-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

472.2461 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.25338 206.1
[M+Na]+ 495.23532 208.1
[M-H]- 471.23882 211.5
[M+NH4]+ 490.27992 214.0
[M+K]+ 511.20926 213.0
[M+H-H2O]+ 455.24336 201.0
[M+HCOO]- 517.24430 216.6
[M+CH3COO]- 531.25995 237.1
[M+Na-2H]- 493.22077 205.3
[M]+ 472.24555 211.1
[M]- 472.24665 211.1
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.