CID 21575012

[(1r,2s,4s,5'r,6r,7s,8s,9r,10r,12s,13r)-8-hydroxy-5',7,9,13-tetramethyl-16-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-10-yl] acetate

Structural Information

Molecular Formula
C29H42O6
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)OC(=O)C)C)O)C)OC1
InChI
InChI=1S/C29H42O6/c1-16-8-11-28(33-15-16)17(2)29(32)25(35-28)14-23-21-7-6-19-12-20(31)9-10-26(19,4)22(21)13-24(27(23,29)5)34-18(3)30/h12,16-17,21-25,32H,6-11,13-15H2,1-5H3/t16-,17-,21-,22+,23+,24-,25+,26+,27-,28-,29-/m1/s1
InChIKey
HHCVYWVYZQZTGU-KFRJKGBGSA-N
Compound name
[(1R,2S,4S,5'R,6R,7S,8S,9R,10R,12S,13R)-8-hydroxy-5',7,9,13-tetramethyl-16-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-10-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.29813 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.30541 216.0
[M+Na]+ 509.28735 221.0
[M-H]- 485.29085 222.0
[M+NH4]+ 504.33195 235.2
[M+K]+ 525.26129 217.1
[M+H-H2O]+ 469.29539 209.9
[M+HCOO]- 531.29633 215.4
[M+CH3COO]- 545.31198 221.9
[M+Na-2H]- 507.27280 212.2
[M]+ 486.29758 211.9
[M]- 486.29868 211.9
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.