PubChemLite - Cyclic cyanoguanidine deriv. 8n (C34H36N6O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NC#N)N2CC3=CC(=CC=C3)N)CC4=CC(=CC=C4)N)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C34H36N6O2/c35-23-38-34-39(21-26-13-7-15-28(36)17-26)30(19-24-9-3-1-4-10-24)32(41)33(42)31(20-25-11-5-2-6-12-25)40(34)22-27-14-8-16-29(37)18-27/h1-18,30-33,41-42H,19-22,36-37H2/t30-,31-,32+,33+/m1/s1

InChIKey

LGIMTPYQTXPGLV-FYZVQMPESA-N

Compound name

[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-dibenzyl-5,6-dihydroxy-1,3-diazepan-2-ylidene]cyanamide

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]+	561.29728	251.1
[M+Na]+	583.27922	255.4
[M-H]-	559.28272	257.8
[M+NH4]+	578.32382	249.3
[M+K]+	599.25316	250.5
[M+H-H2O]+	543.28726	231.5
[M+HCOO]-	605.28820	261.6
[M+CH3COO]-	619.30385	252.2
[M+Na-2H]-	581.26467	245.3
[M]+	560.28945	237.8
[M]-	560.29055	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.29728

251.1

[M+Na]+

583.27922

255.4

[M-H]-

559.28272

257.8

[M+NH4]+

578.32382

249.3

[M+K]+

599.25316

250.5

[M+H-H2O]+

543.28726

231.5

[M+HCOO]-

605.28820

261.6

[M+CH3COO]-

619.30385

252.2

[M+Na-2H]-

581.26467

245.3

[M]+

560.28945

237.8

[M]-

560.29055

237.8

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

Cyclic cyanoguanidine deriv. 8n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe