CID 162661227

Chembl4764865

Structural Information

Molecular Formula
C30H46O10
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@H]2[C@H]([C@H](C(=O)O2)[C@]3([C@@]1([C@@]4(C[C@@](C(=O)O4)([C@H](C)OC)O)[C@H]5[C@@H]3O5)C)O)C(C)C
InChI
InChI=1S/C30H46O10/c1-7-8-9-10-11-12-13-14-18(31)37-22-21-19(16(2)3)20(25(32)38-21)30(35)24-23(39-24)29(27(22,30)5)15-28(34,17(4)36-6)26(33)40-29/h16-17,19-24,34-35H,7-15H2,1-6H3/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29+,30-/m0/s1
InChIKey
JATXQDKTIIOOJF-LGLGYDADSA-N
Compound name
[(1S,2R,3S,4'S,5R,6S,7R,8S,9R,12S)-2,4'-dihydroxy-4'-[(1S)-1-methoxyethyl]-7-methyl-5',11-dioxo-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxolane]-8-yl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

566.3091 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.316376 222.4
[M+Na]+ 589.298318 228.0
[M-H]- 565.301824 226.6
[M+NH4]+ 584.342923 233.4
[M+K]+ 605.272258 227.9
[M+H-H2O]+ 549.306360 226.4
[M+HCOO]- 611.307301 221.7
[M+CH3COO]- 625.322951 253.1
[M+Na-2H]- 587.283766 221.0
[M]+ 566.30855142 237.0
[M]- 566.30964858 237.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.