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]+ 447.310496 208.6
[M+Na]+ 469.292438 213.5
[M-H]- 445.295944 213.3
[M+NH4]+ 464.337043 229.0
[M+K]+ 485.266378 208.3
[M+H-H2O]+ 429.300480 202.5
[M+HCOO]- 491.301421 206.5
[M+CH3COO]- 505.317071 214.4
[M+Na-2H]- 467.277886 204.9
[M]+ 446.30267142 200.8
[M]- 446.30376858 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.