CID 171117858

Solenolide e

Structural Information

Molecular Formula
C22H31ClO7
SMILES
C[C@H]1[C@@H](C=C[C@]2([C@H]1[C@@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)CC[C@@H]2OC(=O)C)Cl)C)O)O)C)O
InChI
InChI=1S/C22H31ClO7/c1-10-6-7-15(29-13(4)24)21(5)9-8-14(25)11(2)16(21)18(26)22(28)12(3)20(27)30-19(22)17(10)23/h8-9,11-12,14-19,25-26,28H,1,6-7H2,2-5H3/t11-,12-,14+,15-,16+,17-,18-,19-,21+,22+/m0/s1
InChIKey
DPYWJOPGFSAAOV-QVOPNDTESA-N
Compound name
[(1S,2S,3R,4R,7R,8S,12S,13S,16R,17R)-8-chloro-2,3,16-trihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-14-en-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.17584 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.18312 197.3
[M+Na]+ 465.16506 205.6
[M-H]- 441.16856 197.0
[M+NH4]+ 460.20966 210.7
[M+K]+ 481.13900 202.1
[M+H-H2O]+ 425.17310 199.7
[M+HCOO]- 487.17404 199.5
[M+CH3COO]- 501.18969 222.4
[M+Na-2H]- 463.15051 193.4
[M]+ 442.17529 196.6
[M]- 442.17639 196.6
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.