CID 131673

Vermixocin b

Structural Information

Molecular Formula
C23H26O7
SMILES
CC1=CC2=C(C(=C1)O)OC3=C(C(=C(C=C3)C(CC(C)C)OC(=O)C)OC)C(=O)OC2
InChI
InChI=1S/C23H26O7/c1-12(2)8-19(29-14(4)24)16-6-7-18-20(22(16)27-5)23(26)28-11-15-9-13(3)10-17(25)21(15)30-18/h6-7,9-10,12,19,25H,8,11H2,1-5H3
InChIKey
NUYFKDBCHFKOBT-UHFFFAOYSA-N
Compound name
[1-(6-hydroxy-1-methoxy-8-methyl-12-oxo-10H-benzo[b][1,5]benzodioxocin-2-yl)-3-methylbutyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

21
Patents

414.16785 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.17513 189.1
[M+Na]+ 437.15707 192.6
[M+NH4]+ 432.20167 190.4
[M+K]+ 453.13101 190.9
[M-H]- 413.16057 189.9
[M+Na-2H]- 435.14252 188.4
[M]+ 414.16730 189.8
[M]- 414.16840 189.8
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