PubChemLite - Amidimidine (C30H31N7O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC3=C4C=CC=C(C4=NC5=CC=CC=C53)C(=O)NCCN(C)C)C

InChI

InChI=1S/C30H31N7O3S/c1-19-18-20(2)33-30(32-19)36-41(39,40)22-14-12-21(13-15-22)34-27-23-8-5-6-11-26(23)35-28-24(27)9-7-10-25(28)29(38)31-16-17-37(3)4/h5-15,18H,16-17H2,1-4H3,(H,31,38)(H,34,35)(H,32,33,36)

InChIKey

OVLGKUCOUVDMIU-UHFFFAOYSA-N

Compound name

N-[2-(dimethylamino)ethyl]-9-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]acridine-4-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]+	570.22818	234.3
[M+Na]+	592.21012	240.0
[M-H]-	568.21362	242.6
[M+NH4]+	587.25472	235.3
[M+K]+	608.18406	233.4
[M+H-H2O]+	552.21816	221.4
[M+HCOO]-	614.21910	248.5
[M+CH3COO]-	628.23475	239.5
[M+Na-2H]-	590.19557	242.0
[M]+	569.22035	239.9
[M]-	569.22145	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.22818

234.3

[M+Na]+

592.21012

240.0

[M-H]-

568.21362

242.6

[M+NH4]+

587.25472

235.3

[M+K]+

608.18406

233.4

[M+H-H2O]+

552.21816

221.4

[M+HCOO]-

614.21910

248.5

[M+CH3COO]-

628.23475

239.5

[M+Na-2H]-

590.19557

242.0

[M]+

569.22035

239.9

[M]-

569.22145

239.9

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

Amidimidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe