PubChemLite - 92409-09-1 (C31H28N2O3)

Structural Information

Molecular Formula

SMILES

CCCN(C)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C

InChI

InChI=1S/C31H28N2O3/c1-4-16-33(3)22-14-15-25-29(18-22)35-28-17-20(2)27(32-21-10-6-5-7-11-21)19-26(28)31(25)24-13-9-8-12-23(24)30(34)36-31/h5-15,17-19,32H,4,16H2,1-3H3

InChIKey

NRDYAGBYAYPNAQ-UHFFFAOYSA-N

Compound name

2'-anilino-3'-methyl-6'-[methyl(propyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

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]+	477.21728	218.7
[M+Na]+	499.19922	226.3
[M-H]-	475.20272	232.1
[M+NH4]+	494.24382	230.3
[M+K]+	515.17316	222.2
[M+H-H2O]+	459.20726	207.1
[M+HCOO]-	521.20820	235.8
[M+CH3COO]-	535.22385	227.4
[M+Na-2H]-	497.18467	221.7
[M]+	476.20945	222.2
[M]-	476.21055	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.21728

218.7

[M+Na]+

499.19922

226.3

[M-H]-

475.20272

232.1

[M+NH4]+

494.24382

230.3

[M+K]+

515.17316

222.2

[M+H-H2O]+

459.20726

207.1

[M+HCOO]-

521.20820

235.8

[M+CH3COO]-

535.22385

227.4

[M+Na-2H]-

497.18467

221.7

[M]+

476.20945

222.2

[M]-

476.21055

222.2

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

92409-09-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe