CID 171119328

Asparacemosone b

Structural Information

Molecular Formula
C27H40O5
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(C(=O)C[C@H]5[C@H]4CC[C@H]6[C@@]5(CCC(=O)C6)C)C)O)C)OC1
InChI
InChI=1S/C27H40O5/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/h15-17,19-21,23,30H,5-14H2,1-4H3/t15-,16-,17-,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1
InChIKey
WSESDMNXFNZZHP-XXYGYICWSA-N
Compound name
(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13S,18R)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.28757 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29485 206.7
[M+Na]+ 467.27679 212.2
[M-H]- 443.28029 212.7
[M+NH4]+ 462.32139 227.6
[M+K]+ 483.25073 207.1
[M+H-H2O]+ 427.28483 200.2
[M+HCOO]- 489.28577 206.2
[M+CH3COO]- 503.30142 213.1
[M+Na-2H]- 465.26224 203.2
[M]+ 444.28702 199.7
[M]- 444.28812 199.7
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.