CID 78385463

2,3-secoporrigenin

Structural Information

Molecular Formula
C27H40O6
SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC6C(C5(C)CC(=O)O)CC(=O)O6)C)C)OC1
InChI
InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29)
InChIKey
OTCSBULKTTUVHL-UHFFFAOYSA-N
Compound name
2-(5',7,9,13-tetramethyl-16-oxospiro[5,17-dioxapentacyclo[10.7.0.02,9.04,8.014,18]nonadecane-6,2'-oxane]-13-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

460.2825 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.28978 209.6
[M+Na]+ 483.27172 214.1
[M+NH4]+ 478.31632 220.7
[M+K]+ 499.24566 210.4
[M-H]- 459.27522 214.0
[M+Na-2H]- 481.25717 205.2
[M]+ 460.28195 211.6
[M]- 460.28305 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.