CID 483218

8-alpha-(3,4-dihydroxy-2-methylene-butanoyloxy)-dehydromelitensin

Structural Information

Molecular Formula
C20H26O7
SMILES
C[C@]1(C[C@@H]([C@@H]2[C@@H]([C@H]1C(=C)CO)OC(=O)C2=C)OC(=O)C(=C)C(CO)O)C=C
InChI
InChI=1S/C20H26O7/c1-6-20(5)7-14(26-18(24)11(3)13(23)9-22)15-12(4)19(25)27-17(15)16(20)10(2)8-21/h6,13-17,21-23H,1-4,7-9H2,5H3/t13?,14-,15+,16+,17-,20+/m0/s1
InChIKey
KUOSLPBZDWVFER-CHGXTBDYSA-N
Compound name
[(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 3,4-dihydroxy-2-methylidenebutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.16785 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17513 185.6
[M+Na]+ 401.15707 189.8
[M-H]- 377.16057 185.5
[M+NH4]+ 396.20167 198.9
[M+K]+ 417.13101 186.9
[M+H-H2O]+ 361.16511 182.8
[M+HCOO]- 423.16605 194.0
[M+CH3COO]- 437.18170 215.8
[M+Na-2H]- 399.14252 179.6
[M]+ 378.16730 184.2
[M]- 378.16840 184.2
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.