CID 131751594

(7'r*,8's*)-methyl 4,7'-epoxy-3,8'-bilign-7-ene-4',9'-dihydroxy-3',5-dimethoxy-9-oate

Structural Information

Molecular Formula
C21H22O7
SMILES
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C\C(=O)OC
InChI
InChI=1S/C21H22O7/c1-25-17-10-13(5-6-16(17)23)20-15(11-22)14-8-12(4-7-19(24)27-3)9-18(26-2)21(14)28-20/h4-10,15,20,22-23H,11H2,1-3H3/b7-4-
InChIKey
DPDJZJNYBSGDHT-DAXSKMNVSA-N
Compound name
methyl (Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13657 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.143846 189.2
[M+Na]+ 409.125788 196.9
[M-H]- 385.129294 195.5
[M+NH4]+ 404.170393 201.4
[M+K]+ 425.099728 194.7
[M+H-H2O]+ 369.133830 182.3
[M+HCOO]- 431.134771 206.9
[M+CH3COO]- 445.150421 216.6
[M+Na-2H]- 407.111236 188.4
[M]+ 386.13602142 196.1
[M]- 386.13711858 196.1
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.