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]+ 429.299936 205.8
[M+Na]+ 451.281878 210.2
[M-H]- 427.285384 211.6
[M+NH4]+ 446.326483 225.5
[M+K]+ 467.255818 204.3
[M+H-H2O]+ 411.289920 199.3
[M+HCOO]- 473.290861 205.2
[M+CH3COO]- 487.306511 211.9
[M+Na-2H]- 449.267326 200.3
[M]+ 428.29211142 196.5
[M]- 428.29320858 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.