PubChemLite - Cyclic cyanoguanidine deriv. 8f (C30H42N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=NC#N)CCC(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C30H42N4O2/c1-22(2)15-17-33-26(19-24-11-7-5-8-12-24)28(35)29(36)27(20-25-13-9-6-10-14-25)34(18-16-23(3)4)30(33)32-21-31/h5-14,22-23,26-29,35-36H,15-20H2,1-4H3/t26-,27-,28+,29+/m1/s1

InChIKey

JHHVCOYROGEVJV-GKQHHHCTSA-N

Compound name

[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(3-methylbutyl)-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]+	491.33806	222.0
[M+Na]+	513.32000	224.8
[M-H]-	489.32350	225.2
[M+NH4]+	508.36460	224.5
[M+K]+	529.29394	222.6
[M+H-H2O]+	473.32804	204.6
[M+HCOO]-	535.32898	230.4
[M+CH3COO]-	549.34463	250.1
[M+Na-2H]-	511.30545	215.2
[M]+	490.33023	213.4
[M]-	490.33133	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.33806

222.0

[M+Na]+

513.32000

224.8

[M-H]-

489.32350

225.2

[M+NH4]+

508.36460

224.5

[M+K]+

529.29394

222.6

[M+H-H2O]+

473.32804

204.6

[M+HCOO]-

535.32898

230.4

[M+CH3COO]-

549.34463

250.1

[M+Na-2H]-

511.30545

215.2

[M]+

490.33023

213.4

[M]-

490.33133

213.4

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

Cyclic cyanoguanidine deriv. 8f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe