CID 85162567

Schidigeragenin b

Structural Information

Molecular Formula
C27H40O4
SMILES
CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)O)C)C)OC16CCC(=C)CO6
InChI
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h16-22,24,28H,1,5-14H2,2-4H3
InChIKey
NTVAFGGHUHTGEK-UHFFFAOYSA-N
Compound name
16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.29266 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.29994 205.8
[M+Na]+ 451.28188 210.2
[M-H]- 427.28538 211.6
[M+NH4]+ 446.32648 225.5
[M+K]+ 467.25582 204.3
[M+H-H2O]+ 411.28992 199.3
[M+HCOO]- 473.29086 205.2
[M+CH3COO]- 487.30651 211.9
[M+Na-2H]- 449.26733 200.3
[M]+ 428.29211 196.5
[M]- 428.29321 196.5
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

No patent data available for this compound.