PubChemLite - Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 6'-(dipentylamino)-3'-methyl-2'-(phenylamino)- (C37H40N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCN(CCCCC)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/C37H40N2O3/c1-4-6-13-21-39(22-14-7-5-2)28-19-20-31-35(24-28)41-34-23-26(3)33(38-27-15-9-8-10-16-27)25-32(34)37(31)30-18-12-11-17-29(30)36(40)42-37/h8-12,15-20,23-25,38H,4-7,13-14,21-22H2,1-3H3

InChIKey

SHHQYIMTQGDRHS-UHFFFAOYSA-N

Compound name

2'-anilino-6'-(dipentylamino)-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]+	561.31118	245.2
[M+Na]+	583.29312	249.7
[M-H]-	559.29662	257.1
[M+NH4]+	578.33772	253.1
[M+K]+	599.26706	244.7
[M+H-H2O]+	543.30116	232.2
[M+HCOO]-	605.30210	259.9
[M+CH3COO]-	619.31775	251.0
[M+Na-2H]-	581.27857	244.9
[M]+	560.30335	250.1
[M]-	560.30445	250.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.31118

245.2

[M+Na]+

583.29312

249.7

[M-H]-

559.29662

257.1

[M+NH4]+

578.33772

253.1

[M+K]+

599.26706

244.7

[M+H-H2O]+

543.30116

232.2

[M+HCOO]-

605.30210

259.9

[M+CH3COO]-

619.31775

251.0

[M+Na-2H]-

581.27857

244.9

[M]+

560.30335

250.1

[M]-

560.30445

250.1

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'-(dipentylamino)-3'-methyl-2'-(phenylamino)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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