PubChemLite - Schembl7840236 (C25H27I2N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H27I2N3O7/c1-12-16(30-24(33)37-25(2,3)4)7-8-17-19(12)22(32)36-23(28-17)29-18(21(31)35-6)11-13-9-14(26)20(34-5)15(27)10-13/h7-10,18H,11H2,1-6H3,(H,28,29)(H,30,33)/t18-/m0/s1

InChIKey

IXRLISICISOWLP-SFHVURJKSA-N

Compound name

methyl (2S)-3-(3,5-diiodo-4-methoxyphenyl)-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]+	736.00112	245.9
[M+Na]+	757.98306	237.0
[M-H]-	733.98656	239.9
[M+NH4]+	753.02766	241.5
[M+K]+	773.95700	248.1
[M+H-H2O]+	717.99110	229.6
[M+HCOO]-	779.99204	250.8
[M+CH3COO]-	794.00769	260.5
[M+Na-2H]-	755.96851	227.9
[M]+	734.99329	247.2
[M]-	734.99439	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

736.00112

245.9

[M+Na]+

757.98306

237.0

[M-H]-

733.98656

239.9

[M+NH4]+

753.02766

241.5

[M+K]+

773.95700

248.1

[M+H-H2O]+

717.99110

229.6

[M+HCOO]-

779.99204

250.8

[M+CH3COO]-

794.00769

260.5

[M+Na-2H]-

755.96851

227.9

[M]+

734.99329

247.2

[M]-

734.99439

247.2

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

Schembl7840236

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe