CID 85152699

Safficinolide

Structural Information

Molecular Formula
C20H24O5
SMILES
CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCCC(C3C(=O)O2)(C)C)C=O)O
InChI
InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)14-16(15(13)23)25-18(24)17-19(3,4)6-5-7-20(14,17)10-22/h8-11,17,23H,5-7H2,1-4H3
InChIKey
VBEKTSBYXBBXEO-UHFFFAOYSA-N
Compound name
4-hydroxy-7,7-dimethyl-6-oxo-3-propan-2-yl-6a,8,9,10-tetrahydrobenzo[c]chromene-1,10a-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

344.16238 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16966 179.2
[M+Na]+ 367.15160 190.7
[M+NH4]+ 362.19620 188.6
[M+K]+ 383.12554 181.6
[M-H]- 343.15510 181.5
[M+Na-2H]- 365.13705 182.6
[M]+ 344.16183 181.7
[M]- 344.16293 181.7
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