PubChemLite - Einecs 251-948-9 (C39H36N2O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C(=CC(=C5)N(CC6=CC=CC=C6)CC7=CC=CC=C7)C

InChI

InChI=1S/C39H36N2O3/c1-4-40(5-2)30-20-21-34-36(24-30)43-37-27(3)22-31(23-35(37)39(34)33-19-13-12-18-32(33)38(42)44-39)41(25-28-14-8-6-9-15-28)26-29-16-10-7-11-17-29/h6-24H,4-5,25-26H2,1-3H3

InChIKey

VDBOFGZVSSZTBU-UHFFFAOYSA-N

Compound name

2'-(dibenzylamino)-6'-(diethylamino)-4'-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]+	581.27988	248.1
[M+Na]+	603.26182	252.8
[M-H]-	579.26532	264.1
[M+NH4]+	598.30642	254.7
[M+K]+	619.23576	248.9
[M+H-H2O]+	563.26986	233.4
[M+HCOO]-	625.27080	263.3
[M+CH3COO]-	639.28645	254.1
[M+Na-2H]-	601.24727	247.5
[M]+	580.27205	251.6
[M]-	580.27315	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.27988

248.1

[M+Na]+

603.26182

252.8

[M-H]-

579.26532

264.1

[M+NH4]+

598.30642

254.7

[M+K]+

619.23576

248.9

[M+H-H2O]+

563.26986

233.4

[M+HCOO]-

625.27080

263.3

[M+CH3COO]-

639.28645

254.1

[M+Na-2H]-

601.24727

247.5

[M]+

580.27205

251.6

[M]-

580.27315

251.6

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

Einecs 251-948-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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