CID 460541

Shinjulactone k

Structural Information

Molecular Formula
C22H32O7
SMILES
C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@@H]([C@@H]([C@@H]4CC(=O)O3)C)OC(=O)C)O)C)C)O
InChI
InChI=1S/C22H32O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)18(28-11(3)23)17(26)19(21)22/h9-10,12-15,17-19,24,26H,6-8H2,1-5H3/t9-,10-,12+,13+,14+,15-,17-,18-,19+,21-,22+/m1/s1
InChIKey
PTDBSDVVEJXDNB-BNCGWYJDSA-N
Compound name
[(1S,2S,4S,6R,7S,9R,13S,14R,15R,16S,17S)-4,16-dihydroxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.2148 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.22208 192.2
[M+Na]+ 431.20402 197.7
[M-H]- 407.20752 193.9
[M+NH4]+ 426.24862 207.8
[M+K]+ 447.17796 196.3
[M+H-H2O]+ 391.21206 186.8
[M+HCOO]- 453.21300 194.3
[M+CH3COO]- 467.22865 228.2
[M+Na-2H]- 429.18947 191.4
[M]+ 408.21425 190.7
[M]- 408.21535 190.7
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.