614748-67-3 (C24H22N2O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2N(C(C(O2)C(=O)O)C3=CC=CC=C3)SC4=CC=CC=C4[N+](=O)[O-])OC

InChI

InChI=1S/C24H22N2O7S/c1-31-16-12-13-17(19(14-16)32-2)23-25(34-20-11-7-6-10-18(20)26(29)30)21(22(33-23)24(27)28)15-8-4-3-5-9-15/h3-14,21-23H,1-2H3,(H,27,28)

InChIKey

FBQFZZDCDBAWNB-UHFFFAOYSA-N

Compound name

2-(2,4-dimethoxyphenyl)-3-(2-nitrophenyl)sulfanyl-4-phenyl-1,3-oxazolidine-5-carboxylic 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]+	483.122056	213.0
[M+Na]+	505.103998	216.5
[M-H]-	481.107504	224.0
[M+NH4]+	500.148603	217.5
[M+K]+	521.077938	209.3
[M+H-H2O]+	465.112040	207.3
[M+HCOO]-	527.112981	226.6
[M+CH3COO]-	541.128631	227.6
[M+Na-2H]-	503.089446	212.2
[M]+	482.11423142	215.5
[M]-	482.11532858	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.122056

213.0

[M+Na]+

505.103998

216.5

[M-H]-

481.107504

224.0

[M+NH4]+

500.148603

217.5

[M+K]+

521.077938

209.3

[M+H-H2O]+

465.112040

207.3

[M+HCOO]-

527.112981

226.6

[M+CH3COO]-

541.128631

227.6

[M+Na-2H]-

503.089446

212.2

[M]+

482.11423142

215.5

[M]-

482.11532858

215.5

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

614748-67-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe