CID 214814

34302-29-9

Structural Information

Molecular Formula
C27H40O5
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O)C)O)C)O[C@]16CCC(=C)CO6
InChI
InChI=1S/C27H40O5/c1-14-7-8-27(31-13-14)15(2)23-21(32-27)11-19-18-6-5-16-9-17(28)10-22(30)26(16,4)24(18)20(29)12-25(19,23)3/h5,15,17-24,28-30H,1,6-13H2,2-4H3/t15-,17+,18-,19-,20+,21-,22+,23-,24+,25-,26+,27+/m0/s1
InChIKey
HAIJPYDYMMUVDU-LICPOKBFSA-N
Compound name
(1S,2S,4S,6R,7S,8R,9S,11R,12S,13R,14R,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11,14,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.28757 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 208.8
[M+Na]+ 467.27679 213.8
[M-H]- 443.28029 212.9
[M+NH4]+ 462.32139 227.1
[M+K]+ 483.25073 208.0
[M+H-H2O]+ 427.28483 203.6
[M+HCOO]- 489.28577 206.7
[M+CH3COO]- 503.30142 214.5
[M+Na-2H]- 465.26224 204.1
[M]+ 444.28702 200.8
[M]- 444.28812 200.8
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.