PubChemLite - Pentamethoxy-methyl-phenyl-[?]trione (C36H30N2O8)

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)OC)OC)OC

InChI

InChI=1S/C36H30N2O8/c1-17-23(42-2)15-22-27(32(17)43-3)31(40)29-28(30(22)39)35(46-6)26-21(33(29)44-4)13-12-18-14-19-16-37-38(20-10-8-7-9-11-20)36(41)25(19)34(45-5)24(18)26/h7-11,14-16H,12-13H2,1-6H3

InChIKey

JREIPSQMBKOUBS-UHFFFAOYSA-N

Compound name

3,15,19,21,26-pentamethoxy-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]+	619.20748	257.2
[M+Na]+	641.18942	265.7
[M-H]-	617.19292	265.0
[M+NH4]+	636.23402	259.9
[M+K]+	657.16336	262.0
[M+H-H2O]+	601.19746	240.1
[M+HCOO]-	663.19840	264.8
[M+CH3COO]-	677.21405	261.5
[M+Na-2H]-	639.17487	256.0
[M]+	618.19965	266.6
[M]-	618.20075	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.20748

257.2

[M+Na]+

641.18942

265.7

[M-H]-

617.19292

265.0

[M+NH4]+

636.23402

259.9

[M+K]+

657.16336

262.0

[M+H-H2O]+

601.19746

240.1

[M+HCOO]-

663.19840

264.8

[M+CH3COO]-

677.21405

261.5

[M+Na-2H]-

639.17487

256.0

[M]+

618.19965

266.6

[M]-

618.20075

266.6

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

Pentamethoxy-methyl-phenyl-[?]trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe