PubChemLite - Cyclic cyanoguanidine deriv. 8s (C34H34N4O4)

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=C(C=C3)O)CC4=CC=C(C=C4)O)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C34H34N4O4/c35-23-36-34-37(21-26-11-15-28(39)16-12-26)30(19-24-7-3-1-4-8-24)32(41)33(42)31(20-25-9-5-2-6-10-25)38(34)22-27-13-17-29(40)18-14-27/h1-18,30-33,39-42H,19-22H2/t30-,31-,32+,33+/m1/s1

InChIKey

QKZZJBDKEDHKTN-FYZVQMPESA-N

Compound name

[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[(4-hydroxyphenyl)methyl]-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]+	563.26528	247.6
[M+Na]+	585.24722	252.2
[M-H]-	561.25072	253.2
[M+NH4]+	580.29182	245.4
[M+K]+	601.22116	247.3
[M+H-H2O]+	545.25526	228.8
[M+HCOO]-	607.25620	255.4
[M+CH3COO]-	621.27185	248.8
[M+Na-2H]-	583.23267	242.0
[M]+	562.25745	236.1
[M]-	562.25855	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.26528

247.6

[M+Na]+

585.24722

252.2

[M-H]-

561.25072

253.2

[M+NH4]+

580.29182

245.4

[M+K]+

601.22116

247.3

[M+H-H2O]+

545.25526

228.8

[M+HCOO]-

607.25620

255.4

[M+CH3COO]-

621.27185

248.8

[M+Na-2H]-

583.23267

242.0

[M]+

562.25745

236.1

[M]-

562.25855

236.1

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

Cyclic cyanoguanidine deriv. 8s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe