PubChemLite - Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 3'-methyl-2'-(phenylamino)-6'-(1-pyrrolidinyl)- (C31H26N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1NC3=CC=CC=C3)C4(C5=C(O2)C=C(C=C5)N6CCCC6)C7=CC=CC=C7C(=O)O4

InChI

InChI=1S/C31H26N2O3/c1-20-17-28-26(19-27(20)32-21-9-3-2-4-10-21)31(24-12-6-5-11-23(24)30(34)36-31)25-14-13-22(18-29(25)35-28)33-15-7-8-16-33/h2-6,9-14,17-19,32H,7-8,15-16H2,1H3

InChIKey

JFNWGAYGVJGNBG-UHFFFAOYSA-N

Compound name

2'-anilino-3'-methyl-6'-pyrrolidin-1-ylspiro[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]+	475.20162	212.8
[M+Na]+	497.18356	220.5
[M-H]-	473.18706	226.9
[M+NH4]+	492.22816	224.2
[M+K]+	513.15750	214.7
[M+H-H2O]+	457.19160	201.8
[M+HCOO]-	519.19254	226.7
[M+CH3COO]-	533.20819	221.2
[M+Na-2H]-	495.16901	212.3
[M]+	474.19379	212.0
[M]-	474.19489	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.20162

212.8

[M+Na]+

497.18356

220.5

[M-H]-

473.18706

226.9

[M+NH4]+

492.22816

224.2

[M+K]+

513.15750

214.7

[M+H-H2O]+

457.19160

201.8

[M+HCOO]-

519.19254

226.7

[M+CH3COO]-

533.20819

221.2

[M+Na-2H]-

495.16901

212.3

[M]+

474.19379

212.0

[M]-

474.19489

212.0

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

Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 3'-methyl-2'-(phenylamino)-6'-(1-pyrrolidinyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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