CID 460623

Chembl313884

Structural Information

Molecular Formula
C32H40O14
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)C4CCCCC4)O)OC(=O)C
InChI
InChI=1S/C32H40O14/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/h4,6-7,10-11,18,21-25,34,42H,1,5,8-9,12-16H2,2-3H3,(H,35,36)(H,38,39)(H,40,41)/t18-,22-,23-,24-,25-,30+,31-,32+/m1/s1
InChIKey
GSVARVSEQLLQDR-IHQVGLRUSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-(cyclohexanecarbonyloxy)-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

648.2418 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.24908 228.9
[M+Na]+ 671.23102 229.2
[M-H]- 647.23452 231.1
[M+NH4]+ 666.27562 230.6
[M+K]+ 687.20496 223.8
[M+H-H2O]+ 631.23906 214.7
[M+HCOO]- 693.24000 232.6
[M+CH3COO]- 707.25565 261.0
[M+Na-2H]- 669.21647 251.2
[M]+ 648.24125 245.0
[M]- 648.24235 245.0
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.