CID 460625

Chembl330577

Structural Information

Molecular Formula
C33H42O14
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)CC4CCCCC4)O)OC(=O)C
InChI
InChI=1S/C33H42O14/c1-18(24(44-20(3)34)19(2)16-21-10-6-4-7-11-21)14-15-31-25(36)26(45-23(35)17-22-12-8-5-9-13-22)33(47-31,30(41)42)32(43,29(39)40)27(46-31)28(37)38/h4,6-7,10-11,19,22,24-27,36,43H,1,5,8-9,12-17H2,2-3H3,(H,37,38)(H,39,40)(H,41,42)/t19-,24-,25-,26-,27-,31+,32-,33+/m1/s1
InChIKey
PGBNLDLXVYLXPH-VHGNZEIKSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-(2-cyclohexylacetyl)oxy-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

662.25745 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.26473 231.5
[M+Na]+ 685.24667 231.8
[M-H]- 661.25017 233.8
[M+NH4]+ 680.29127 233.3
[M+K]+ 701.22061 226.3
[M+H-H2O]+ 645.25471 217.2
[M+HCOO]- 707.25565 235.2
[M+CH3COO]- 721.27130 263.6
[M+Na-2H]- 683.23212 254.0
[M]+ 662.25690 247.7
[M]- 662.25800 247.7
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.