PubChemLite - Cyclic cyanoguanidine deriv. 8p (C36H32N6O2)

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)C#N)CC4=CC(=CC=C4)C#N)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C36H32N6O2/c37-21-28-13-7-15-30(17-28)23-41-32(19-26-9-3-1-4-10-26)34(43)35(44)33(20-27-11-5-2-6-12-27)42(36(41)40-25-39)24-31-16-8-14-29(18-31)22-38/h1-18,32-35,43-44H,19-20,23-24H2/t32-,33-,34+,35+/m1/s1

InChIKey

VFFWIVQFYNXEDB-WDKGQIBQSA-N

Compound name

[(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis[(3-cyanophenyl)methyl]-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]+	581.26595	211.2
[M+Na]+	603.24789	217.1
[M-H]-	579.25139	213.3
[M+NH4]+	598.29249	210.1
[M+K]+	619.22183	210.2
[M+H-H2O]+	563.25593	195.6
[M+HCOO]-	625.25687	211.9
[M+CH3COO]-	639.27252	209.5
[M+Na-2H]-	601.23334	205.0
[M]+	580.25812	200.4
[M]-	580.25922	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.26595

211.2

[M+Na]+

603.24789

217.1

[M-H]-

579.25139

213.3

[M+NH4]+

598.29249

210.1

[M+K]+

619.22183

210.2

[M+H-H2O]+

563.25593

195.6

[M+HCOO]-

625.25687

211.9

[M+CH3COO]-

639.27252

209.5

[M+Na-2H]-

601.23334

205.0

[M]+

580.25812

200.4

[M]-

580.25922

200.4

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

Cyclic cyanoguanidine deriv. 8p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe