PubChemLite - Schembl7839374 (C24H25I2N3O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)OC(=N2)N[C@@H](CC3=CC(=C(C(=C3)I)O)I)C(=O)OC)NC(=O)OC(C)(C)C

InChI

InChI=1S/C24H25I2N3O7/c1-11-15(29-23(33)36-24(2,3)4)6-7-16-18(11)21(32)35-22(27-16)28-17(20(31)34-5)10-12-8-13(25)19(30)14(26)9-12/h6-9,17,30H,10H2,1-5H3,(H,27,28)(H,29,33)/t17-/m0/s1

InChIKey

RMBZPCCAPJPCEC-KRWDZBQOSA-N

Compound name

methyl (2S)-3-(4-hydroxy-3,5-diiodophenyl)-2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3,1-benzoxazin-2-yl]amino]propanoate

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]+	721.98548	243.1
[M+Na]+	743.96742	234.2
[M-H]-	719.97092	236.2
[M+NH4]+	739.01202	238.7
[M+K]+	759.94136	245.0
[M+H-H2O]+	703.97546	227.2
[M+HCOO]-	765.97640	247.1
[M+CH3COO]-	779.99205	256.8
[M+Na-2H]-	741.95287	225.1
[M]+	720.97765	242.8
[M]-	720.97875	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.98548

243.1

[M+Na]+

743.96742

234.2

[M-H]-

719.97092

236.2

[M+NH4]+

739.01202

238.7

[M+K]+

759.94136

245.0

[M+H-H2O]+

703.97546

227.2

[M+HCOO]-

765.97640

247.1

[M+CH3COO]-

779.99205

256.8

[M+Na-2H]-

741.95287

225.1

[M]+

720.97765

242.8

[M]-

720.97875

242.8

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

Schembl7839374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe