PubChemLite - Q8188 (C20H22N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N=C(N2)NC#N)CC3=CC=CC=C3)O)O

InChI

InChI=1S/C20H22N4O2/c21-13-22-20-23-16(11-14-7-3-1-4-8-14)18(25)19(26)17(24-20)12-15-9-5-2-6-10-15/h1-10,16-19,25-26H,11-12H2,(H2,22,23,24)/t16-,17-,18+,19+/m1/s1

InChIKey

BXFBLANCRZKASW-YRXWBPOGSA-N

Compound name

[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-yl]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]+	351.18158	188.2
[M+Na]+	373.16352	193.7
[M-H]-	349.16702	190.1
[M+NH4]+	368.20812	194.2
[M+K]+	389.13746	191.0
[M+H-H2O]+	333.17156	172.0
[M+HCOO]-	395.17250	199.5
[M+CH3COO]-	409.18815	193.5
[M+Na-2H]-	371.14897	188.6
[M]+	350.17375	175.7
[M]-	350.17485	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.18158

188.2

[M+Na]+

373.16352

193.7

[M-H]-

349.16702

190.1

[M+NH4]+

368.20812

194.2

[M+K]+

389.13746

191.0

[M+H-H2O]+

333.17156

172.0

[M+HCOO]-

395.17250

199.5

[M+CH3COO]-

409.18815

193.5

[M+Na-2H]-

371.14897

188.6

[M]+

350.17375

175.7

[M]-

350.17485

175.7

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

Q8188

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe