PubChemLite - Nsc624407 (C29H26O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)C(C3=CC=C(C=C3)OC)C4=C(C(=O)C=C(C=C4)C(C)C)O

InChI

InChI=1S/C29H26O5/c1-16(2)19-11-14-23(28(32)24(30)15-19)26(18-9-12-20(34-4)13-10-18)25-17(3)27(31)21-7-5-6-8-22(21)29(25)33/h5-16,26H,1-4H3,(H,30,32)

InChIKey

VCPFNERIPDUIQD-UHFFFAOYSA-N

Compound name

2-[(2-hydroxy-3-oxo-5-propan-2-ylcyclohepta-1,4,6-trien-1-yl)-(4-methoxyphenyl)methyl]-3-methylnaphthalene-1,4-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]+	455.18528	209.5
[M+Na]+	477.16722	215.9
[M-H]-	453.17072	220.3
[M+NH4]+	472.21182	218.2
[M+K]+	493.14116	217.0
[M+H-H2O]+	437.17526	202.2
[M+HCOO]-	499.17620	225.6
[M+CH3COO]-	513.19185	236.6
[M+Na-2H]-	475.15267	206.0
[M]+	454.17745	210.3
[M]-	454.17855	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.18528

209.5

[M+Na]+

477.16722

215.9

[M-H]-

453.17072

220.3

[M+NH4]+

472.21182

218.2

[M+K]+

493.14116

217.0

[M+H-H2O]+

437.17526

202.2

[M+HCOO]-

499.17620

225.6

[M+CH3COO]-

513.19185

236.6

[M+Na-2H]-

475.15267

206.0

[M]+

454.17745

210.3

[M]-

454.17855

210.3

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

Nsc624407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe