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

528
Patents

358.178 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.185276 184.4
[M+Na]+ 381.167218 191.5
[M-H]- 357.170724 190.2
[M+NH4]+ 376.211823 200.8
[M+K]+ 397.141158 189.1
[M+H-H2O]+ 341.175260 179.3
[M+HCOO]- 403.176201 198.1
[M+CH3COO]- 417.191851 217.4
[M+Na-2H]- 379.152666 184.8
[M]+ 358.17745142 188.3
[M]- 358.17854858 188.3
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.