PubChemLite - Cyclic cyanoguanidine deriv. 8c (C26H34N4O2)

Structural Information

Molecular Formula

SMILES

CCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=NC#N)CCC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C26H34N4O2/c1-3-15-29-22(17-20-11-7-5-8-12-20)24(31)25(32)23(18-21-13-9-6-10-14-21)30(16-4-2)26(29)28-19-27/h5-14,22-25,31-32H,3-4,15-18H2,1-2H3/t22-,23-,24+,25+/m1/s1

InChIKey

IWEMVKDXRNEHDH-NGSHPTGOSA-N

Compound name

[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-dipropyl-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]+	435.27548	207.9
[M+Na]+	457.25742	212.8
[M-H]-	433.26092	211.6
[M+NH4]+	452.30202	212.5
[M+K]+	473.23136	210.0
[M+H-H2O]+	417.26546	190.7
[M+HCOO]-	479.26640	219.1
[M+CH3COO]-	493.28205	238.8
[M+Na-2H]-	455.24287	204.6
[M]+	434.26765	199.1
[M]-	434.26875	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.27548

207.9

[M+Na]+

457.25742

212.8

[M-H]-

433.26092

211.6

[M+NH4]+

452.30202

212.5

[M+K]+

473.23136

210.0

[M+H-H2O]+

417.26546

190.7

[M+HCOO]-

479.26640

219.1

[M+CH3COO]-

493.28205

238.8

[M+Na-2H]-

455.24287

204.6

[M]+

434.26765

199.1

[M]-

434.26875

199.1

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

Cyclic cyanoguanidine deriv. 8c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe