CID 73351982

Schisphenone

Structural Information

Molecular Formula
C23H28O8
SMILES
C[C@@H](CC1=CC2=C(C(=C1C3=C(C(=C(C=C3CO)OC)OC)OC)OC)OCO2)C(=O)C
InChI
InChI=1S/C23H28O8/c1-12(13(2)25)7-14-8-17-21(31-11-30-17)23(29-6)18(14)19-15(10-24)9-16(26-3)20(27-4)22(19)28-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-/m0/s1
InChIKey
PNXAJTMQLCCLIC-LBPRGKRZSA-N
Compound name
(3S)-4-[6-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]-7-methoxy-1,3-benzodioxol-5-yl]-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.1784 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18568 202.6
[M+Na]+ 455.16762 209.8
[M-H]- 431.17112 210.9
[M+NH4]+ 450.21222 212.3
[M+K]+ 471.14156 211.0
[M+H-H2O]+ 415.17566 195.5
[M+HCOO]- 477.17660 219.0
[M+CH3COO]- 491.19225 231.6
[M+Na-2H]- 453.15307 200.3
[M]+ 432.17785 214.7
[M]- 432.17895 214.7
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

No patent data available for this compound.