PubChemLite - 1,3-diazepin-2-thione deriv. (C33H34N2O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=S)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=CC=C5)O)O

InChI

InChI=1S/C33H34N2O2S/c36-31-29(21-25-13-5-1-6-14-25)34(23-27-17-9-3-10-18-27)33(38)35(24-28-19-11-4-12-20-28)30(32(31)37)22-26-15-7-2-8-16-26/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1

InChIKey

FVJXBOLFCXMLLG-ZRTHHSRSSA-N

Compound name

(4R,5S,6S,7R)-1,3,4,7-tetrabenzyl-5,6-dihydroxy-1,3-diazepane-2-thione

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]+	523.24138	235.9
[M+Na]+	545.22332	238.3
[M-H]-	521.22682	245.1
[M+NH4]+	540.26792	237.0
[M+K]+	561.19726	233.8
[M+H-H2O]+	505.23136	224.0
[M+HCOO]-	567.23230	243.1
[M+CH3COO]-	581.24795	239.4
[M+Na-2H]-	543.20877	230.3
[M]+	522.23355	229.7
[M]-	522.23465	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.24138

235.9

[M+Na]+

545.22332

238.3

[M-H]-

521.22682

245.1

[M+NH4]+

540.26792

237.0

[M+K]+

561.19726

233.8

[M+H-H2O]+

505.23136

224.0

[M+HCOO]-

567.23230

243.1

[M+CH3COO]-

581.24795

239.4

[M+Na-2H]-

543.20877

230.3

[M]+

522.23355

229.7

[M]-

522.23465

229.7

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

1,3-diazepin-2-thione deriv.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe