PubChemLite - Cyclic cyanoguanidine deriv. 8d (C28H38N4O2)

Structural Information

Molecular Formula

SMILES

CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=NC#N)CCCC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3

InChI

InChI=1S/C28H38N4O2/c1-3-5-17-31-24(19-22-13-9-7-10-14-22)26(33)27(34)25(20-23-15-11-8-12-16-23)32(18-6-4-2)28(31)30-21-29/h7-16,24-27,33-34H,3-6,17-20H2,1-2H3/t24-,25-,26+,27+/m1/s1

InChIKey

SQTKYCKTHWQPJD-XDZXDJIYSA-N

Compound name

[(4R,5S,6S,7R)-4,7-dibenzyl-1,3-dibutyl-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]+	463.30675	214.7
[M+Na]+	485.28869	218.8
[M-H]-	461.29219	218.1
[M+NH4]+	480.33329	218.4
[M+K]+	501.26263	215.7
[M+H-H2O]+	445.29673	197.2
[M+HCOO]-	507.29767	225.3
[M+CH3COO]-	521.31332	243.7
[M+Na-2H]-	483.27414	210.6
[M]+	462.29892	206.5
[M]-	462.30002	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.30675

214.7

[M+Na]+

485.28869

218.8

[M-H]-

461.29219

218.1

[M+NH4]+

480.33329

218.4

[M+K]+

501.26263

215.7

[M+H-H2O]+

445.29673

197.2

[M+HCOO]-

507.29767

225.3

[M+CH3COO]-

521.31332

243.7

[M+Na-2H]-

483.27414

210.6

[M]+

462.29892

206.5

[M]-

462.30002

206.5

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

Cyclic cyanoguanidine deriv. 8d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe