PubChemLite - 2h-1,3,5-thiadiazine-3(4h)-propanoic acid, alpha-[dihydro-5-(3-phenylpropyl)-2-thioxo-2h-1,3,5-thiadiazin-3(4h)-yl]dihydro-5-(2-phenylethyl)-2-thioxo- (C26H32N4O2S4)

Structural Information

Molecular Formula

SMILES

C1N(CSC(=S)N1CC(C(=O)O)N2CN(CSC2=S)CCCC3=CC=CC=C3)CCC4=CC=CC=C4

InChI

InChI=1S/C26H32N4O2S4/c31-24(32)23(16-29-17-28(20-35-25(29)33)15-13-22-10-5-2-6-11-22)30-18-27(19-36-26(30)34)14-7-12-21-8-3-1-4-9-21/h1-6,8-11,23H,7,12-20H2,(H,31,32)

InChIKey

YTFMIXOPYIHNAJ-UHFFFAOYSA-N

Compound name

3-[5-(2-phenylethyl)-2-sulfanylidene-1,3,5-thiadiazinan-3-yl]-2-[5-(3-phenylpropyl)-2-sulfanylidene-1,3,5-thiadiazinan-3-yl]propanoic acid

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]+	561.14808	212.8
[M+Na]+	583.13002	214.5
[M-H]-	559.13352	212.7
[M+NH4]+	578.17462	211.4
[M+K]+	599.10396	201.5
[M+H-H2O]+	543.13806	204.7
[M+HCOO]-	605.13900	200.9
[M+CH3COO]-	619.15465	213.5
[M+Na-2H]-	581.11547	209.3
[M]+	560.14025	205.1
[M]-	560.14135	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.14808

212.8

[M+Na]+

583.13002

214.5

[M-H]-

559.13352

212.7

[M+NH4]+

578.17462

211.4

[M+K]+

599.10396

201.5

[M+H-H2O]+

543.13806

204.7

[M+HCOO]-

605.13900

200.9

[M+CH3COO]-

619.15465

213.5

[M+Na-2H]-

581.11547

209.3

[M]+

560.14025

205.1

[M]-

560.14135

205.1

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

2h-1,3,5-thiadiazine-3(4h)-propanoic acid, alpha-[dihydro-5-(3-phenylpropyl)-2-thioxo-2h-1,3,5-thiadiazin-3(4h)-yl]dihydro-5-(2-phenylethyl)-2-thioxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe