CID 10342405

Atrovirisidone

Structural Information

Molecular Formula
C24H26O7
SMILES
CC(=CCC1=C(C2=C(C(=C1O)OC)OC3=CC(=CC(=C3C(=O)O2)O)O)CC=C(C)C)C
InChI
InChI=1S/C24H26O7/c1-12(2)6-8-15-16(9-7-13(3)4)21-23(22(29-5)20(15)27)30-18-11-14(25)10-17(26)19(18)24(28)31-21/h6-7,10-11,25-27H,8-9H2,1-5H3
InChIKey
KGIATYCAIYWYED-UHFFFAOYSA-N
Compound name
2,7,9-trihydroxy-1-methoxy-3,4-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

426.16785 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17513 199.6
[M+Na]+ 449.15707 206.2
[M-H]- 425.16057 204.4
[M+NH4]+ 444.20167 207.6
[M+K]+ 465.13101 209.7
[M+H-H2O]+ 409.16511 194.3
[M+HCOO]- 471.16605 210.4
[M+CH3COO]- 485.18170 228.2
[M+Na-2H]- 447.14252 198.2
[M]+ 426.16730 203.2
[M]- 426.16840 203.2
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