PubChemLite - Cyclic cyanoguanidine deriv. 8g (C28H34N4O2)

Structural Information

Molecular Formula

SMILES

C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=NC#N)CC3CC3)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5

InChI

InChI=1S/C28H34N4O2/c29-19-30-28-31(17-22-11-12-22)24(15-20-7-3-1-4-8-20)26(33)27(34)25(32(28)18-23-13-14-23)16-21-9-5-2-6-10-21/h1-10,22-27,33-34H,11-18H2/t24-,25-,26+,27+/m1/s1

InChIKey

FTEJGRLYHLPOKX-XDZXDJIYSA-N

Compound name

[(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(cyclopropylmethyl)-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]+	459.27548	198.4
[M+Na]+	481.25742	209.7
[M-H]-	457.26092	208.3
[M+NH4]+	476.30202	197.3
[M+K]+	497.23136	202.2
[M+H-H2O]+	441.26546	189.2
[M+HCOO]-	503.26640	211.8
[M+CH3COO]-	517.28205	204.2
[M+Na-2H]-	479.24287	197.4
[M]+	458.26765	195.4
[M]-	458.26875	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.27548

198.4

[M+Na]+

481.25742

209.7

[M-H]-

457.26092

208.3

[M+NH4]+

476.30202

197.3

[M+K]+

497.23136

202.2

[M+H-H2O]+

441.26546

189.2

[M+HCOO]-

503.26640

211.8

[M+CH3COO]-

517.28205

204.2

[M+Na-2H]-

479.24287

197.4

[M]+

458.26765

195.4

[M]-

458.26875

195.4

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

Cyclic cyanoguanidine deriv. 8g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe