CID 171117857

Solenolide f

Structural Information

Molecular Formula
C22H32O7
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=C(\CC[C@@H]2OC(=O)C)/C)C)O)O)C)O
InChI
InChI=1S/C22H32O7/c1-11-6-7-16(28-14(4)23)21(5)9-8-15(24)12(2)18(21)19(25)22(27)13(3)20(26)29-17(22)10-11/h8-10,12-13,15-19,24-25,27H,6-7H2,1-5H3/b11-10-/t12-,13-,15+,16-,17-,18+,19-,21+,22-/m0/s1
InChIKey
XJQWGBWSOQMBLH-NEQMJZCSSA-N
Compound name
[(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.2148 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.22208 192.5
[M+Na]+ 431.20402 199.7
[M-H]- 407.20752 192.1
[M+NH4]+ 426.24862 206.1
[M+K]+ 447.17796 198.3
[M+H-H2O]+ 391.21206 193.1
[M+HCOO]- 453.21300 200.1
[M+CH3COO]- 467.22865 217.7
[M+Na-2H]- 429.18947 189.9
[M]+ 408.21425 191.1
[M]- 408.21535 191.1
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.