CID 162652837

Chembl4751848

Structural Information

Molecular Formula
C40H46O12
SMILES
CCC/C=C/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/C40H46O12/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/h9-20,24,28,30,32-35,41-42,45-46H,2,7-8,21H2,1,3-6H3/b10-9+,12-11+,17-15+,18-13+/t24-,28-,30+,32-,33+,34-,35-,36+,37-,38-,39+,40+/m1/s1
InChIKey
KLVLIYNTYQQBHI-YKIDUAEVSA-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,5E)-nona-1,3,5-trienyl]-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

718.29895 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.30623 226.7
[M+Na]+ 741.28817 225.3
[M-H]- 717.29167 224.0
[M+NH4]+ 736.33277 225.9
[M+K]+ 757.26211 215.0
[M+H-H2O]+ 701.29621 215.9
[M+HCOO]- 763.29715 228.0
[M+CH3COO]- 777.31280 232.0
[M+Na-2H]- 739.27362 241.1
[M]+ 718.29840 231.2
[M]- 718.29950 231.2
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.