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]+ 387.14385 189.2
[M+Na]+ 409.12579 196.9
[M-H]- 385.12929 195.5
[M+NH4]+ 404.17039 201.4
[M+K]+ 425.09973 194.7
[M+H-H2O]+ 369.13383 182.3
[M+HCOO]- 431.13477 206.9
[M+CH3COO]- 445.15042 216.6
[M+Na-2H]- 407.11124 188.4
[M]+ 386.13602 196.1
[M]- 386.13712 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.