CID 171119327

Asparacemosone a

Structural Information

Molecular Formula
C27H42O5
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]4CC[C@H]6[C@@]5(CCC(=O)C6)C)O)C)O)C)OC1
InChI
InChI=1S/C27H42O5/c1-15-7-10-26(31-14-15)16(2)27(30)23(32-26)13-21-19-6-5-17-11-18(28)8-9-24(17,3)20(19)12-22(29)25(21,27)4/h15-17,19-23,29-30H,5-14H2,1-4H3/t15-,16-,17-,19-,20+,21+,22-,23+,24+,25-,26-,27-/m1/s1
InChIKey
SQTYSHWHBHLUME-ROYKOVQBSA-N
Compound name
(1R,2S,4S,5'R,6R,7S,8S,9R,10R,12S,13S,18R)-8,10-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.30322 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 208.6
[M+Na]+ 469.29244 213.5
[M-H]- 445.29594 213.3
[M+NH4]+ 464.33704 229.0
[M+K]+ 485.26638 208.3
[M+H-H2O]+ 429.30048 202.5
[M+HCOO]- 491.30142 206.5
[M+CH3COO]- 505.31707 214.4
[M+Na-2H]- 467.27789 204.9
[M]+ 446.30267 200.8
[M]- 446.30377 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.