PubChemLite - Cyclic cyanoguanidine deriv. 8k (C34H34N4O2)

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)CC4=CC=CC=C4)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C34H34N4O2/c35-25-36-34-37(23-28-17-9-3-10-18-28)30(21-26-13-5-1-6-14-26)32(39)33(40)31(22-27-15-7-2-8-16-27)38(34)24-29-19-11-4-12-20-29/h1-20,30-33,39-40H,21-24H2/t30-,31-,32+,33+/m1/s1

InChIKey

HXLIUQHKODYZTF-FYZVQMPESA-N

Compound name

[(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-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]+	531.27548	240.5
[M+Na]+	553.25742	245.2
[M-H]-	529.26092	247.3
[M+NH4]+	548.30202	240.1
[M+K]+	569.23136	238.3
[M+H-H2O]+	513.26546	221.1
[M+HCOO]-	575.26640	250.4
[M+CH3COO]-	589.28205	242.5
[M+Na-2H]-	551.24287	236.4
[M]+	530.26765	228.7
[M]-	530.26875	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.27548

240.5

[M+Na]+

553.25742

245.2

[M-H]-

529.26092

247.3

[M+NH4]+

548.30202

240.1

[M+K]+

569.23136

238.3

[M+H-H2O]+

513.26546

221.1

[M+HCOO]-

575.26640

250.4

[M+CH3COO]-

589.28205

242.5

[M+Na-2H]-

551.24287

236.4

[M]+

530.26765

228.7

[M]-

530.26875

228.7

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

Cyclic cyanoguanidine deriv. 8k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe