CID 3034636

Stypoldione

Structural Information

Molecular Formula
C27H38O4
SMILES
C[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C(=CC(=O)C5=O)C)C)(C)C)O)C
InChI
InChI=1S/C27H38O4/c1-15-13-18(28)22(30)17-14-27(31-23(15)17)16(2)7-8-20-25(5)11-10-21(29)24(3,4)19(25)9-12-26(20,27)6/h13,16,19-21,29H,7-12,14H2,1-6H3/t16-,19-,20+,21-,25-,26+,27-/m0/s1
InChIKey
LLWMPGSQZXZZAE-JZFVXYNCSA-N
Compound name
(1S,2S,4aR,4bS,7S,8aR,10aR)-7-hydroxy-2,4b,7',8,8,10a-hexamethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,2'-3H-1-benzofuran]-4',5'-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

609
Patents

426.277 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.28428 201.3
[M+Na]+ 449.26622 209.4
[M-H]- 425.26972 207.4
[M+NH4]+ 444.31082 222.7
[M+K]+ 465.24016 204.0
[M+H-H2O]+ 409.27426 194.1
[M+HCOO]- 471.27520 205.7
[M+CH3COO]- 485.29085 209.4
[M+Na-2H]- 447.25167 200.3
[M]+ 426.27645 197.5
[M]- 426.27755 197.5
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.