CID 42608235

(-)-solenolide a

Structural Information

Molecular Formula
C28H39ClO9
SMILES
CCCCCC(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)/C=C\[C@@H]([C@]2([C@@H]4[C@H]1O4)C)OC(=O)C)Cl)C)O)O)C
InChI
InChI=1S/C28H39ClO9/c1-7-8-9-10-18(31)36-21-14(3)19-23(32)28(34)15(4)26(33)38-24(28)20(29)13(2)11-12-17(35-16(5)30)27(19,6)25-22(21)37-25/h11-12,14-15,17,19-25,32,34H,2,7-10H2,1,3-6H3/b12-11-/t14-,15+,17+,19-,20+,21+,22+,23+,24+,25+,27-,28-/m1/s1
InChIKey
ZHRQZDUCHNCZES-FFZNZPEOSA-N
Compound name
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,16S,17S,18R)-12-acetyloxy-8-chloro-2,3-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-17-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.2283 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.23558 217.5
[M+Na]+ 577.21752 225.4
[M-H]- 553.22102 219.6
[M+NH4]+ 572.26212 222.0
[M+K]+ 593.19146 223.9
[M+H-H2O]+ 537.22556 221.0
[M+HCOO]- 599.22650 215.9
[M+CH3COO]- 613.24215 248.3
[M+Na-2H]- 575.20297 213.4
[M]+ 554.22775 227.3
[M]- 554.22885 227.3
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.