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]+ 567.31638 222.4
[M+Na]+ 589.29832 228.0
[M-H]- 565.30182 226.6
[M+NH4]+ 584.34292 233.4
[M+K]+ 605.27226 227.9
[M+H-H2O]+ 549.30636 226.4
[M+HCOO]- 611.30730 221.7
[M+CH3COO]- 625.32295 253.1
[M+Na-2H]- 587.28377 221.0
[M]+ 566.30855 237.0
[M]- 566.30965 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.