CID 9842429

Vermixocin a

Structural Information

Molecular Formula
C21H24O6
SMILES
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C(CC(C)C)O)OC)C(=O)OC2
InChI
InChI=1S/C21H24O6/c1-11(2)7-15(22)14-5-6-17-18(20(14)25-4)21(24)26-10-13-8-12(3)9-16(23)19(13)27-17/h5-6,8-9,11,15,22-23H,7,10H2,1-4H3
InChIKey
UOWGLBYIKHMCIS-UHFFFAOYSA-N
Compound name
6-hydroxy-2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

71
Patents

372.1573 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16458 181.4
[M+Na]+ 395.14652 186.3
[M-H]- 371.15002 183.5
[M+NH4]+ 390.19112 186.3
[M+K]+ 411.12046 186.7
[M+H-H2O]+ 355.15456 176.9
[M+HCOO]- 417.15550 186.6
[M+CH3COO]- 431.17115 237.8
[M+Na-2H]- 393.13197 178.9
[M]+ 372.15675 183.4
[M]- 372.15785 183.4
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