PubChemLite - Comazaphilone f (C22H26O8)

Structural Information

Molecular Formula

SMILES

CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)OC(=O)C3=C(C(=C(C=C3C)O)O)OC)(C)O

InChI

InChI=1S/C22H26O8/c1-5-6-13-8-12-9-16(22(3,27)20(25)14(12)10-29-13)30-21(26)17-11(2)7-15(23)18(24)19(17)28-4/h7-8,16,23-24,27H,5-6,9-10H2,1-4H3/t16-,22-/m1/s1

InChIKey

YEZGTQVFNLLEEE-OPAMFIHVSA-N

Compound name

[(6R,7R)-7-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl] 3,4-dihydroxy-2-methoxy-6-methylbenzoate

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]+	419.17006	195.8
[M+Na]+	441.15200	203.2
[M-H]-	417.15550	200.5
[M+NH4]+	436.19660	206.2
[M+K]+	457.12594	202.1
[M+H-H2O]+	401.16004	188.6
[M+HCOO]-	463.16098	207.8
[M+CH3COO]-	477.17663	224.3
[M+Na-2H]-	439.13745	195.1
[M]+	418.16223	200.6
[M]-	418.16333	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.17006

195.8

[M+Na]+

441.15200

203.2

[M-H]-

417.15550

200.5

[M+NH4]+

436.19660

206.2

[M+K]+

457.12594

202.1

[M+H-H2O]+

401.16004

188.6

[M+HCOO]-

463.16098

207.8

[M+CH3COO]-

477.17663

224.3

[M+Na-2H]-

439.13745

195.1

[M]+

418.16223

200.6

[M]-

418.16333

200.6

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

Comazaphilone f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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