PubChemLite - Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 6'-[ethyl[(tetrahydro-2-furanyl)methyl]amino]-3'-methyl-2'-(phenylamino)- (C34H32N2O4)

Structural Information

Molecular Formula

SMILES

CCN(CC1CCCO1)C2=CC3=C(C=C2)C4(C5=CC=CC=C5C(=O)O4)C6=C(O3)C=C(C(=C6)NC7=CC=CC=C7)C

InChI

InChI=1S/C34H32N2O4/c1-3-36(21-25-12-9-17-38-25)24-15-16-28-32(19-24)39-31-18-22(2)30(35-23-10-5-4-6-11-23)20-29(31)34(28)27-14-8-7-13-26(27)33(37)40-34/h4-8,10-11,13-16,18-20,25,35H,3,9,12,17,21H2,1-2H3

InChIKey

YUPZYTYZQUALBH-UHFFFAOYSA-N

Compound name

2'-anilino-6'-[ethyl(oxolan-2-ylmethyl)amino]-3'-methylspiro[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]+	533.24348	227.6
[M+Na]+	555.22542	233.0
[M-H]-	531.22892	244.1
[M+NH4]+	550.27002	236.7
[M+K]+	571.19936	230.4
[M+H-H2O]+	515.23346	217.5
[M+HCOO]-	577.23440	242.1
[M+CH3COO]-	591.25005	235.3
[M+Na-2H]-	553.21087	226.6
[M]+	532.23565	229.8
[M]-	532.23675	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.24348

227.6

[M+Na]+

555.22542

233.0

[M-H]-

531.22892

244.1

[M+NH4]+

550.27002

236.7

[M+K]+

571.19936

230.4

[M+H-H2O]+

515.23346

217.5

[M+HCOO]-

577.23440

242.1

[M+CH3COO]-

591.25005

235.3

[M+Na-2H]-

553.21087

226.6

[M]+

532.23565

229.8

[M]-

532.23675

229.8

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, 6'-[ethyl[(tetrahydro-2-furanyl)methyl]amino]-3'-methyl-2'-(phenylamino)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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