CID 171119330

Asparacemosone d

Structural Information

Molecular Formula
C26H38O3
SMILES
C[C@@H]1CC[C@@]2(C[C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)OC1
InChI
InChI=1S/C26H38O3/c1-16-6-11-26(28-15-16)14-22-23(29-26)13-21-19-5-4-17-12-18(27)7-9-24(17,2)20(19)8-10-25(21,22)3/h12,16,19-23H,4-11,13-15H2,1-3H3/t16-,19-,20+,21+,22+,23+,24+,25+,26-/m1/s1
InChIKey
ZUSMNHMTQWISJU-RFRPDNFGSA-N
Compound name
(1S,2S,4S,5'R,6R,8R,9S,12S,13R)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.2821 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.28938 199.0
[M+Na]+ 421.27132 203.4
[M-H]- 397.27482 206.3
[M+NH4]+ 416.31592 220.3
[M+K]+ 437.24526 198.1
[M+H-H2O]+ 381.27936 191.0
[M+HCOO]- 443.28030 201.7
[M+CH3COO]- 457.29595 206.1
[M+Na-2H]- 419.25677 195.4
[M]+ 398.28155 190.7
[M]- 398.28265 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.