PubChemLite - J113863 (C28H35Cl2N2O2)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5CCCCCC5

InChI

InChI=1S/C28H34Cl2N2O2/c1-32(18-19-6-4-2-3-5-7-19)14-12-22(13-15-32)31-28(33)27-23-16-20(29)8-10-25(23)34-26-11-9-21(30)17-24(26)27/h8-11,16-17,19,22,27H,2-7,12-15,18H2,1H3/p+1

InChIKey

AHYGVFSLUXGXSH-UHFFFAOYSA-O

Compound name

2,7-dichloro-N-[1-(cycloheptylmethyl)-1-methylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide

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]+	502.21483	223.7
[M+Na]+	524.19677	227.1
[M-H]-	500.20027	231.0
[M+NH4]+	519.24137	231.6
[M+K]+	540.17071	218.7
[M+H-H2O]+	484.20481	215.1
[M+HCOO]-	546.20575	222.9
[M+CH3COO]-	560.22140	227.9
[M+Na-2H]-	522.18222	223.1
[M]+	501.20700	216.0
[M]-	501.20810	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.21483

223.7

[M+Na]+

524.19677

227.1

[M-H]-

500.20027

231.0

[M+NH4]+

519.24137

231.6

[M+K]+

540.17071

218.7

[M+H-H2O]+

484.20481

215.1

[M+HCOO]-

546.20575

222.9

[M+CH3COO]-

560.22140

227.9

[M+Na-2H]-

522.18222

223.1

[M]+

501.20700

216.0

[M]-

501.20810

216.0

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

J113863

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe