CID 460630

Chembl87072

Structural Information

Molecular Formula
C35H48O14
SMILES
CCCCCCCCCC(=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)O
InChI
InChI=1S/C35H48O14/c1-5-6-7-8-9-10-14-17-25(37)47-28-27(38)35(32(43)44)34(45,31(41)42)29(30(39)40)48-33(28,49-35)19-18-21(2)26(46-23(4)36)22(3)20-24-15-12-11-13-16-24/h11-13,15-16,22,26-29,38,45H,2,5-10,14,17-20H2,1,3-4H3,(H,39,40)(H,41,42)(H,43,44)/t22-,26-,27-,28-,29-,33+,34-,35+/m1/s1
InChIKey
JUNRFKDECAHHTF-KTXIUJQTSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-7-decanoyloxy-4,6-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

692.3044 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.31168 230.6
[M+Na]+ 715.29362 231.6
[M-H]- 691.29712 233.3
[M+NH4]+ 710.33822 232.7
[M+K]+ 731.26756 224.6
[M+H-H2O]+ 675.30166 217.6
[M+HCOO]- 737.30260 234.6
[M+CH3COO]- 751.31825 269.8
[M+Na-2H]- 713.27907 254.0
[M]+ 692.30385 247.2
[M]- 692.30495 247.2
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.