CID 460626

Chembl436691

Structural Information

Molecular Formula
C32H34O14
SMILES
C[C@H](CC1=CC=CC=C1)[C@@H](C(=C)CC[C@@]23[C@@H]([C@H]([C@@](O2)([C@@]([C@H](O3)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)C4=CC=CC=C4)O)OC(=O)C
InChI
InChI=1S/C32H34O14/c1-17(22(43-19(3)33)18(2)16-20-10-6-4-7-11-20)14-15-30-23(34)24(44-27(37)21-12-8-5-9-13-21)32(46-30,29(40)41)31(42,28(38)39)25(45-30)26(35)36/h4-13,18,22-25,34,42H,1,14-16H2,2-3H3,(H,35,36)(H,38,39)(H,40,41)/t18-,22-,23-,24-,25-,30+,31-,32+/m1/s1
InChIKey
IWAVDRVAMJKPLR-IHQVGLRUSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-benzoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.1949 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.20218 224.9
[M+Na]+ 665.18412 227.0
[M-H]- 641.18762 228.6
[M+NH4]+ 660.22872 227.7
[M+K]+ 681.15806 220.1
[M+H-H2O]+ 625.19216 210.7
[M+HCOO]- 687.19310 229.7
[M+CH3COO]- 701.20875 259.5
[M+Na-2H]- 663.16957 247.1
[M]+ 642.19435 245.7
[M]- 642.19545 245.7
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.