CID 53463026

(-)-neoporrigenin b

Structural Information

Molecular Formula
C27H42O5
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(=O)C(C6)O)C)O)C)C)OC1
InChI
InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-21,23-24,28-29H,5-13H2,1-4H3
InChIKey
BTSHHJQHTVNSLW-UHFFFAOYSA-N
Compound name
16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

446.30322 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.31050 210.0
[M+Na]+ 469.29244 215.8
[M+NH4]+ 464.33704 222.2
[M+K]+ 485.26638 208.7
[M-H]- 445.29594 214.4
[M+Na-2H]- 467.27789 206.7
[M]+ 446.30267 212.3
[M]- 446.30377 212.3
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.