PubChemLite - Einecs 259-550-7 (C34H32N2O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1NC3=CC=CC=C3)C4(C5=C(O2)C=C(C=C5)N(C)C6CCCCC6)C7=CC=CC=C7C(=O)O4

InChI

InChI=1S/C34H32N2O3/c1-22-19-31-29(21-30(22)35-23-11-5-3-6-12-23)34(27-16-10-9-15-26(27)33(37)39-34)28-18-17-25(20-32(28)38-31)36(2)24-13-7-4-8-14-24/h3,5-6,9-12,15-21,24,35H,4,7-8,13-14H2,1-2H3

InChIKey

CEGHCPGGKKWOKF-UHFFFAOYSA-N

Compound name

2'-anilino-6'-[cyclohexyl(methyl)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]+	517.24858	224.8
[M+Na]+	539.23052	229.2
[M-H]-	515.23402	239.5
[M+NH4]+	534.27512	233.6
[M+K]+	555.20446	224.9
[M+H-H2O]+	499.23856	211.5
[M+HCOO]-	561.23950	237.6
[M+CH3COO]-	575.25515	231.4
[M+Na-2H]-	537.21597	225.2
[M]+	516.24075	222.2
[M]-	516.24185	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.24858

224.8

[M+Na]+

539.23052

229.2

[M-H]-

515.23402

239.5

[M+NH4]+

534.27512

233.6

[M+K]+

555.20446

224.9

[M+H-H2O]+

499.23856

211.5

[M+HCOO]-

561.23950

237.6

[M+CH3COO]-

575.25515

231.4

[M+Na-2H]-

537.21597

225.2

[M]+

516.24075

222.2

[M]-

516.24185

222.2

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

Einecs 259-550-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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