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

1
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

patents stripe