PubChemLite - 5,5di-4meocobzsme hydantoin (C23H24N2O6S2)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=C(C=C1)CSCC2(C(=O)NC(=O)N2)CSCC3=CC=C(C=C3)C(=O)OC

InChI

InChI=1S/C23H24N2O6S2/c1-30-19(26)17-7-3-15(4-8-17)11-32-13-23(21(28)24-22(29)25-23)14-33-12-16-5-9-18(10-6-16)20(27)31-2/h3-10H,11-14H2,1-2H3,(H2,24,25,28,29)

InChIKey

HHHFMDNZVYALOJ-UHFFFAOYSA-N

Compound name

methyl 4-[[4-[(4-methoxycarbonylphenyl)methylsulfanylmethyl]-2,5-dioxoimidazolidin-4-yl]methylsulfanylmethyl]benzoate

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]+	489.11485	210.8
[M+Na]+	511.09679	215.4
[M-H]-	487.10029	214.1
[M+NH4]+	506.14139	218.0
[M+K]+	527.07073	208.9
[M+H-H2O]+	471.10483	203.5
[M+HCOO]-	533.10577	215.7
[M+CH3COO]-	547.12142	227.4
[M+Na-2H]-	509.08224	206.7
[M]+	488.10702	215.5
[M]-	488.10812	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.11485

210.8

[M+Na]+

511.09679

215.4

[M-H]-

487.10029

214.1

[M+NH4]+

506.14139

218.0

[M+K]+

527.07073

208.9

[M+H-H2O]+

471.10483

203.5

[M+HCOO]-

533.10577

215.7

[M+CH3COO]-

547.12142

227.4

[M+Na-2H]-

509.08224

206.7

[M]+

488.10702

215.5

[M]-

488.10812

215.5

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

5,5di-4meocobzsme hydantoin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe