PubChemLite - Bis-benzamidine (C23H28N4O)

Structural Information

Molecular Formula

SMILES

C1CC[C@H](C(=O)[C@@H](C1)CC2=CC=C(C=C2)C(=N)N)CC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C23H28N4O/c24-22(25)17-9-5-15(6-10-17)13-19-3-1-2-4-20(21(19)28)14-16-7-11-18(12-8-16)23(26)27/h5-12,19-20H,1-4,13-14H2,(H3,24,25)(H3,26,27)/t19-,20-/m0/s1

InChIKey

BXYGSMRTHHSAHZ-PMACEKPBSA-N

Compound name

4-[[(1S,3S)-3-[(4-carbamimidoylphenyl)methyl]-2-oxocycloheptyl]methyl]benzenecarboximidamide

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]+	377.23360	195.3
[M+Na]+	399.21554	195.7
[M-H]-	375.21904	203.9
[M+NH4]+	394.26014	204.3
[M+K]+	415.18948	196.2
[M+H-H2O]+	359.22358	186.1
[M+HCOO]-	421.22452	214.5
[M+CH3COO]-	435.24017	230.6
[M+Na-2H]-	397.20099	192.4
[M]+	376.22577	183.4
[M]-	376.22687	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.23360

195.3

[M+Na]+

399.21554

195.7

[M-H]-

375.21904

203.9

[M+NH4]+

394.26014

204.3

[M+K]+

415.18948

196.2

[M+H-H2O]+

359.22358

186.1

[M+HCOO]-

421.22452

214.5

[M+CH3COO]-

435.24017

230.6

[M+Na-2H]-

397.20099

192.4

[M]+

376.22577

183.4

[M]-

376.22687

183.4

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

Bis-benzamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe