PubChemLite - Hydroxy-tetramethoxy-methyl-phenyl-[?]trione (C35H28N2O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1OC)C(=O)C3=C(C4=C(C5=C(CC4)C=C6C=NN(C(=O)C6=C5OC)C7=CC=CC=C7)C(=C3C2=O)O)OC)OC

InChI

InChI=1S/C35H28N2O8/c1-16-22(42-2)14-21-26(32(16)43-3)31(40)28-27(29(21)38)30(39)25-20(33(28)44-4)12-11-17-13-18-15-36-37(19-9-7-6-8-10-19)35(41)24(18)34(45-5)23(17)25/h6-10,13-15,39H,11-12H2,1-5H3

InChIKey

BEWSLMSMUYUUTM-UHFFFAOYSA-N

Compound name

26-hydroxy-3,15,19,21-tetramethoxy-20-methyl-6-phenyl-6,7-diazahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,17,24-trione

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]+	605.19188	252.3
[M+Na]+	627.17382	260.9
[M-H]-	603.17732	259.2
[M+NH4]+	622.21842	255.1
[M+K]+	643.14776	256.9
[M+H-H2O]+	587.18186	236.0
[M+HCOO]-	649.18280	258.9
[M+CH3COO]-	663.19845	256.6
[M+Na-2H]-	625.15927	251.6
[M]+	604.18405	260.2
[M]-	604.18515	260.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.19188

252.3

[M+Na]+

627.17382

260.9

[M-H]-

603.17732

259.2

[M+NH4]+

622.21842

255.1

[M+K]+

643.14776

256.9

[M+H-H2O]+

587.18186

236.0

[M+HCOO]-

649.18280

258.9

[M+CH3COO]-

663.19845

256.6

[M+Na-2H]-

625.15927

251.6

[M]+

604.18405

260.2

[M]-

604.18515

260.2

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

Hydroxy-tetramethoxy-methyl-phenyl-[?]trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe