PubChemLite - Comazaphilone a (C22H26O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H26O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h7-8,10,18,23-24H,5-6,9,11H2,1-4H3/t18-,22-/m1/s1

InChIKey

BJMHMPAXPWFBRJ-XMSQKQJNSA-N

Compound name

[(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-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]+	403.17513	193.1
[M+Na]+	425.15707	200.4
[M-H]-	401.16057	198.9
[M+NH4]+	420.20167	204.8
[M+K]+	441.13101	199.1
[M+H-H2O]+	385.16511	185.6
[M+HCOO]-	447.16605	206.6
[M+CH3COO]-	461.18170	222.4
[M+Na-2H]-	423.14252	193.2
[M]+	402.16730	197.8
[M]-	402.16840	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.17513

193.1

[M+Na]+

425.15707

200.4

[M-H]-

401.16057

198.9

[M+NH4]+

420.20167

204.8

[M+K]+

441.13101

199.1

[M+H-H2O]+

385.16511

185.6

[M+HCOO]-

447.16605

206.6

[M+CH3COO]-

461.18170

222.4

[M+Na-2H]-

423.14252

193.2

[M]+

402.16730

197.8

[M]-

402.16840

197.8

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

Comazaphilone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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