PubChemLite - 1h-isoindole-1,3(2h)-dione, 2-[[3-hydroxy-10-[(3'-methoxy[1,1'-biphenyl]-4-yl)(phenylamino)methyl]-10h-phenothiazin-2-yl]methyl]- (C41H31N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C2=CC=C(C=C2)C(NC3=CC=CC=C3)N4C5=CC=CC=C5SC6=C4C=C(C(=C6)O)CN7C(=O)C8=CC=CC=C8C7=O

InChI

InChI=1S/C41H31N3O4S/c1-48-31-13-9-10-28(22-31)26-18-20-27(21-19-26)39(42-30-11-3-2-4-12-30)44-34-16-7-8-17-37(34)49-38-24-36(45)29(23-35(38)44)25-43-40(46)32-14-5-6-15-33(32)41(43)47/h2-24,39,42,45H,25H2,1H3

InChIKey

VNIFIJKILIXDFU-UHFFFAOYSA-N

Compound name

2-[[10-[anilino-[4-(3-methoxyphenyl)phenyl]methyl]-3-hydroxyphenothiazin-2-yl]methyl]isoindole-1,3-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]+	662.21083	253.5
[M+Na]+	684.19277	257.9
[M-H]-	660.19627	266.0
[M+NH4]+	679.23737	253.1
[M+K]+	700.16671	249.8
[M+H-H2O]+	644.20081	239.5
[M+HCOO]-	706.20175	260.3
[M+CH3COO]-	720.21740	256.5
[M+Na-2H]-	682.17822	251.5
[M]+	661.20300	254.7
[M]-	661.20410	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

662.21083

253.5

[M+Na]+

684.19277

257.9

[M-H]-

660.19627

266.0

[M+NH4]+

679.23737

253.1

[M+K]+

700.16671

249.8

[M+H-H2O]+

644.20081

239.5

[M+HCOO]-

706.20175

260.3

[M+CH3COO]-

720.21740

256.5

[M+Na-2H]-

682.17822

251.5

[M]+

661.20300

254.7

[M]-

661.20410

254.7

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

1h-isoindole-1,3(2h)-dione, 2-[[3-hydroxy-10-[(3'-methoxy[1,1'-biphenyl]-4-yl)(phenylamino)methyl]-10h-phenothiazin-2-yl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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