CID 162649974

Chembl4747818

Structural Information

Molecular Formula
C40H48O13
SMILES
CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H]2[C@H]3[C@](O3)([C@H]([C@]4([C@H]([C@]2([C@@H]([C@H]([C@]1(C(=C)C)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)O)C=C(C4=O)C)O)O)CO
InChI
InChI=1S/C40H48O13/c1-7-8-9-10-11-12-13-14-29(43)52-35-31-34-37(21-41,53-34)36(46)40(49)28(19-23(4)32(40)45)39(31,48)24(5)33(38(35,47)22(2)3)51-30(44)18-16-25-15-17-26(42)27(20-25)50-6/h9-20,24,28,31,33-36,41-42,46-49H,2,7-8,21H2,1,3-6H3/b10-9+,12-11+,14-13+,18-16+/t24-,28+,31+,33-,34+,35-,36-,37+,38+,39+,40-/m1/s1
InChIKey
PEEROSQFSBPIPG-CWQYUNEMSA-N
Compound name
[(1S,2S,4R,5S,6S,10S,11R,12R,13R,14S,15R)-5,6,11,14-tetrahydroxy-13-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] (2E,4E,6E)-deca-2,4,6-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.3095 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.31678 223.5
[M+Na]+ 759.29872 224.6
[M-H]- 735.30222 221.2
[M+NH4]+ 754.34332 222.8
[M+K]+ 775.27266 206.1
[M+H-H2O]+ 719.30676 205.6
[M+HCOO]- 781.30770 225.1
[M+CH3COO]- 795.32335 274.4
[M+Na-2H]- 757.28417 241.3
[M]+ 736.30895 229.6
[M]- 736.31005 229.6
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.