PubChemLite - Spiro[isobenzofuran-1(3h),9'-[9h]xanthene]-6-carboxylic acid, 6'-(diethylamino)-3'-methyl-3-oxo-2'-(phenylamino)-, ethyl ester (C34H32N2O5)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=C(C=CC(=C4)C(=O)OCC)C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C

InChI

InChI=1S/C34H32N2O5/c1-5-36(6-2)24-14-16-26-31(19-24)40-30-17-21(4)29(35-23-11-9-8-10-12-23)20-28(30)34(26)27-18-22(32(37)39-7-3)13-15-25(27)33(38)41-34/h8-20,35H,5-7H2,1-4H3

InChIKey

UOMJOBLZGCGPQV-UHFFFAOYSA-N

Compound name

ethyl 2'-anilino-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

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]+	549.23842	237.5
[M+Na]+	571.22036	243.6
[M-H]-	547.22386	250.6
[M+NH4]+	566.26496	245.8
[M+K]+	587.19430	241.2
[M+H-H2O]+	531.22840	225.6
[M+HCOO]-	593.22934	252.6
[M+CH3COO]-	607.24499	244.6
[M+Na-2H]-	569.20581	237.9
[M]+	548.23059	243.6
[M]-	548.23169	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.23842

237.5

[M+Na]+

571.22036

243.6

[M-H]-

547.22386

250.6

[M+NH4]+

566.26496

245.8

[M+K]+

587.19430

241.2

[M+H-H2O]+

531.22840

225.6

[M+HCOO]-

593.22934

252.6

[M+CH3COO]-

607.24499

244.6

[M+Na-2H]-

569.20581

237.9

[M]+

548.23059

243.6

[M]-

548.23169

243.6

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]xanthene]-6-carboxylic acid, 6'-(diethylamino)-3'-methyl-3-oxo-2'-(phenylamino)-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe