PubChemLite - Schembl11807876 (C31H40N2O3)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)C1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3)C(=O)CN(C)C4CCCCC4)C5CCCCC5

InChI

InChI=1S/C31H40N2O3/c1-32(26-9-5-3-6-10-26)20-28(34)22-13-15-30-24(17-22)19-25-18-23(14-16-31(25)36-30)29(35)21-33(2)27-11-7-4-8-12-27/h13-18,26-27H,3-12,19-21H2,1-2H3

InChIKey

VQZZDPLAWIUAHT-UHFFFAOYSA-N

Compound name

2-[cyclohexyl(methyl)amino]-1-[7-[2-[cyclohexyl(methyl)amino]acetyl]-9H-xanthen-2-yl]ethanone

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]+	489.31118	219.2
[M+Na]+	511.29312	215.4
[M-H]-	487.29662	228.9
[M+NH4]+	506.33772	225.2
[M+K]+	527.26706	213.3
[M+H-H2O]+	471.30116	206.7
[M+HCOO]-	533.30210	228.6
[M+CH3COO]-	547.31775	252.9
[M+Na-2H]-	509.27857	215.6
[M]+	488.30335	212.5
[M]-	488.30445	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.31118

219.2

[M+Na]+

511.29312

215.4

[M-H]-

487.29662

228.9

[M+NH4]+

506.33772

225.2

[M+K]+

527.26706

213.3

[M+H-H2O]+

471.30116

206.7

[M+HCOO]-

533.30210

228.6

[M+CH3COO]-

547.31775

252.9

[M+Na-2H]-

509.27857

215.6

[M]+

488.30335

212.5

[M]-

488.30445

212.5

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

Schembl11807876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe