PubChemLite - Dihydroxy-trimethoxy-methyl-phenyl-[?]trione (C34H26N2O8)

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=C5O)C7=CC=CC=C7)C(=C3C2=O)O)OC)OC

InChI

InChI=1S/C34H26N2O8/c1-15-21(42-2)13-20-25(32(15)43-3)31(40)27-26(28(20)37)30(39)24-19(33(27)44-4)11-10-16-12-17-14-35-36(18-8-6-5-7-9-18)34(41)23(17)29(38)22(16)24/h5-9,12-14,38-39H,10-11H2,1-4H3

InChIKey

ZTIWHXDTFPYVGK-UHFFFAOYSA-N

Compound name

3,26-dihydroxy-15,19,21-trimethoxy-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]+	591.17623	247.5
[M+Na]+	613.15817	256.3
[M-H]-	589.16167	253.5
[M+NH4]+	608.20277	250.3
[M+K]+	629.13211	251.9
[M+H-H2O]+	573.16621	232.0
[M+HCOO]-	635.16715	253.2
[M+CH3COO]-	649.18280	251.8
[M+Na-2H]-	611.14362	247.1
[M]+	590.16840	253.8
[M]-	590.16950	253.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.17623

247.5

[M+Na]+

613.15817

256.3

[M-H]-

589.16167

253.5

[M+NH4]+

608.20277

250.3

[M+K]+

629.13211

251.9

[M+H-H2O]+

573.16621

232.0

[M+HCOO]-

635.16715

253.2

[M+CH3COO]-

649.18280

251.8

[M+Na-2H]-

611.14362

247.1

[M]+

590.16840

253.8

[M]-

590.16950

253.8

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

Dihydroxy-trimethoxy-methyl-phenyl-[?]trione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe