CID 3095106

3-o-acetylepisamarcandin

Structural Information

Molecular Formula
C26H34O6
SMILES
CC(=O)OC1CCC2(C(C1(C)C)CCC(C2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C
InChI
InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3
InChIKey
RIPKCRCUFJSKKD-UHFFFAOYSA-N
Compound name
[6-hydroxy-1,1,4a,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

8
Patents

442.23553 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.24281 204.5
[M+Na]+ 465.22475 211.3
[M-H]- 441.22825 211.3
[M+NH4]+ 460.26935 219.7
[M+K]+ 481.19869 209.6
[M+H-H2O]+ 425.23279 195.9
[M+HCOO]- 487.23373 214.4
[M+CH3COO]- 501.24938 230.8
[M+Na-2H]- 463.21020 206.7
[M]+ 442.23498 207.0
[M]- 442.23608 207.0
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.