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

11
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 176.6
[M+Na]+ 367.15160 185.2
[M-H]- 343.15510 181.1
[M+NH4]+ 362.19620 194.5
[M+K]+ 383.12554 182.8
[M+H-H2O]+ 327.15964 170.9
[M+HCOO]- 389.16058 188.9
[M+CH3COO]- 403.17623 214.5
[M+Na-2H]- 365.13705 179.6
[M]+ 344.16183 178.7
[M]- 344.16293 178.7
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.