CID 131751082

Monascoflavin

Structural Information

Molecular Formula
C21H26O5
SMILES
CCCCCC(=O)C1C2CC3=C(COC(=C3)/C=C\C)C(=O)C2(OC1=O)C
InChI
InChI=1S/C21H26O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16,18H,4,6-7,9,11-12H2,1-3H3/b8-5-
InChIKey
XXKNHBAFFJINCK-YVMONPNESA-N
Compound name
3-hexanoyl-9a-methyl-6-[(Z)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

55
References

695
Patents

358.178 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18528 185.3
[M+Na]+ 381.16722 195.1
[M+NH4]+ 376.21182 192.7
[M+K]+ 397.14116 189.4
[M-H]- 357.17072 188.0
[M+Na-2H]- 379.15267 184.9
[M]+ 358.17745 187.4
[M]- 358.17855 187.4
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.