CID 162669384

Chembl4788129

Structural Information

Molecular Formula
C40H48O12
SMILES
CCCCC/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)C)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C40H48O12/c1-7-8-9-10-11-12-13-18-37-50-34-30-33-36(21-41,49-33)35(45)38(46)28(19-23(4)31(38)44)40(30,52-37)24(5)32(39(34,51-37)22(2)3)48-29(43)17-15-25-14-16-26(42)27(20-25)47-6/h11-20,24,28,30,32-35,41-42,45-46H,2,7-10,21H2,1,3-6H3/b12-11+,17-15+,18-13+/t24-,28-,30+,32-,33+,34-,35-,36+,37-,38-,39+,40+/m1/s1
InChIKey
IGWXJWQVKNVZHS-QYNSGBCPSA-N
Compound name
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E)-nona-1,3-dienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

720.3146 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.32188 228.3
[M+Na]+ 743.30382 227.0
[M-H]- 719.30732 225.5
[M+NH4]+ 738.34842 227.5
[M+K]+ 759.27776 216.7
[M+H-H2O]+ 703.31186 217.5
[M+HCOO]- 765.31280 229.6
[M+CH3COO]- 779.32845 233.6
[M+Na-2H]- 741.28927 242.8
[M]+ 720.31405 232.8
[M]- 720.31515 232.8
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.