CID 460632

Chembl432033

Structural Information

Molecular Formula
C41H58O15
SMILES
CCCCCCCC(=O)O[C@@H]1[C@H]([C@@]2([C@@]([C@H](O[C@]1(O2)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)CCCCCCC
InChI
InChI=1S/C41H58O15/c1-6-8-10-12-17-21-30(43)53-33-34(54-31(44)22-18-13-11-9-7-2)41(38(49)50)40(51,37(47)48)35(36(45)46)55-39(33,56-41)24-23-26(3)32(52-28(5)42)27(4)25-29-19-15-14-16-20-29/h14-16,19-20,27,32-35,51H,3,6-13,17-18,21-25H2,1-2,4-5H3,(H,45,46)(H,47,48)(H,49,50)/t27-,32-,33-,34-,35-,39+,40-,41+/m1/s1
InChIKey
SDYCYDOHPCJRAF-GMFSOOEJSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4-hydroxy-6,7-di(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

790.37756 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.38484 245.7
[M+Na]+ 813.36678 246.3
[M-H]- 789.37028 249.6
[M+NH4]+ 808.41138 247.9
[M+K]+ 829.34072 237.6
[M+H-H2O]+ 773.37482 232.2
[M+HCOO]- 835.37576 249.5
[M+CH3COO]- 849.39141 288.5
[M+Na-2H]- 811.35223 270.3
[M]+ 790.37701 263.9
[M]- 790.37811 263.9
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.