PubChemLite - Parmosidone k (C25H20O10)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1CC2=C(C(=C(C3=C2OC4=C(C(=CC(=C4C=O)O)C)C(=O)O3)C)C(=O)O)O)O)O

InChI

InChI=1S/C25H20O10/c1-9-4-12(27)6-17(29)13(9)7-14-20(30)19(24(31)32)11(3)21-23(14)34-22-15(8-26)16(28)5-10(2)18(22)25(33)35-21/h4-6,8,27-30H,7H2,1-3H3,(H,31,32)

InChIKey

OOQYXXMOFTVRQC-UHFFFAOYSA-N

Compound name

1-[(2,4-dihydroxy-6-methylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid

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]+	481.11293	213.3
[M+Na]+	503.09487	221.6
[M-H]-	479.09837	220.1
[M+NH4]+	498.13947	217.6
[M+K]+	519.06881	227.7
[M+H-H2O]+	463.10291	206.7
[M+HCOO]-	525.10385	222.8
[M+CH3COO]-	539.11950	237.7
[M+Na-2H]-	501.08032	211.3
[M]+	480.10510	217.9
[M]-	480.10620	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.11293

213.3

[M+Na]+

503.09487

221.6

[M-H]-

479.09837

220.1

[M+NH4]+

498.13947

217.6

[M+K]+

519.06881

227.7

[M+H-H2O]+

463.10291

206.7

[M+HCOO]-

525.10385

222.8

[M+CH3COO]-

539.11950

237.7

[M+Na-2H]-

501.08032

211.3

[M]+

480.10510

217.9

[M]-

480.10620

217.9

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

Parmosidone k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe