CID 127321

Spirocardin a

Structural Information

Molecular Formula
C20H30O6
SMILES
CC1C(C(=O)C2(C(C1(C)CC3C4(CO4)C(C(O3)O)O)CCC=C2C)C)O
InChI
InChI=1S/C20H30O6/c1-10-6-5-7-12-18(3,11(2)14(21)15(22)19(10,12)4)8-13-20(9-25-20)16(23)17(24)26-13/h6,11-14,16-17,21,23-24H,5,7-9H2,1-4H3
InChIKey
BHDYBYAEPPUJEJ-UHFFFAOYSA-N
Compound name
4-[(4,5-dihydroxy-1,6-dioxaspiro[2.4]heptan-7-yl)methyl]-2-hydroxy-3,4,8,8a-tetramethyl-3,4a,5,6-tetrahydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

27
Patents

366.20422 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.21150 183.1
[M+Na]+ 389.19344 193.8
[M+NH4]+ 384.23804 194.1
[M+K]+ 405.16738 188.1
[M-H]- 365.19694 194.8
[M+Na-2H]- 387.17889 189.0
[M]+ 366.20367 189.5
[M]- 366.20477 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe