Monascin (C21H26O5)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(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+/t16-,18+,21-/m1/s1

InChIKey

XXKNHBAFFJINCK-RVEJDSBJSA-N

Compound name

(3S,3aR,9aR)-3-hexanoyl-9a-methyl-6-[(E)-prop-1-enyl]-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Monascin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe