CID 460620

Chembl315781

Structural Information

Molecular Formula
C33H44O14
SMILES
CCCCCCCC(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)O
InChI
InChI=1S/C33H44O14/c1-5-6-7-8-12-15-23(35)45-26-25(36)31(46-27(28(37)38)32(43,29(39)40)33(26,47-31)30(41)42)17-16-19(2)24(44-21(4)34)20(3)18-22-13-10-9-11-14-22/h9-11,13-14,20,24-27,36,43H,2,5-8,12,15-18H2,1,3-4H3,(H,37,38)(H,39,40)(H,41,42)/t20-,24-,25-,26-,27-,31+,32-,33+/m1/s1
InChIKey
GDJJFLDVGZBMHA-VQWJLTMZSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-octanoyloxy-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

664.27313 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.28041 225.3
[M+Na]+ 687.26235 226.2
[M-H]- 663.26585 228.0
[M+NH4]+ 682.30695 227.4
[M+K]+ 703.23629 219.5
[M+H-H2O]+ 647.27039 212.4
[M+HCOO]- 709.27133 229.4
[M+CH3COO]- 723.28698 264.6
[M+Na-2H]- 685.24780 248.5
[M]+ 664.27258 241.8
[M]- 664.27368 241.8
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.