CID 131750971

Dtxsid801098785

Structural Information

Molecular Formula
C28H38O9
SMILES
CC1=C2COC(=O)C2=C(C3=C1OC4(CC(C(C(C4C3)(C)CCC(=O)OC)C(C)(C)O)OC(=O)C)C)OC
InChI
InChI=1S/C28H38O9/c1-14-17-13-35-25(31)21(17)23(34-8)16-11-19-27(5,10-9-20(30)33-7)24(26(3,4)32)18(36-15(2)29)12-28(19,6)37-22(14)16/h18-19,24,32H,9-13H2,1-8H3
InChIKey
ZOYRWINBLNBGCP-UHFFFAOYSA-N
Compound name
methyl 3-[7-acetyloxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2516 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.25888 218.9
[M+Na]+ 541.24082 224.6
[M-H]- 517.24432 223.8
[M+NH4]+ 536.28542 230.9
[M+K]+ 557.21476 226.0
[M+H-H2O]+ 501.24886 214.9
[M+HCOO]- 563.24980 224.0
[M+CH3COO]- 577.26545 248.7
[M+Na-2H]- 539.22627 219.4
[M]+ 518.25105 227.8
[M]- 518.25215 227.8
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.