CID 13889197

Spirostane-3,6-dione

Structural Information

Molecular Formula
C27H40O4
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(=O)C6)C)C)C)OC1
InChI
InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-21,23-24H,5-14H2,1-4H3
InChIKey
CGXQJOWMWZPOPV-UHFFFAOYSA-N
Compound name
5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,19-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

428.29266 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 205.2
[M+Na]+ 451.28188 209.8
[M-H]- 427.28538 212.2
[M+NH4]+ 446.32648 225.5
[M+K]+ 467.25582 204.7
[M+H-H2O]+ 411.28992 198.2
[M+HCOO]- 473.29086 206.0
[M+CH3COO]- 487.30651 211.8
[M+Na-2H]- 449.26733 199.9
[M]+ 428.29211 197.4
[M]- 428.29321 197.4
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