PubChemLite - Whi-11 (C21H28Br2N3O9P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1CC[C@@H](O1)N2C(C(C(=O)NC2=O)(C)Br)OC)OC3=CC=C(C=C3)Br

InChI

InChI=1S/C21H28Br2N3O9P/c1-12(17(27)31-3)25-36(30,35-14-7-5-13(22)6-8-14)33-11-15-9-10-16(34-15)26-19(32-4)21(2,23)18(28)24-20(26)29/h5-8,12,15-16,19H,9-11H2,1-4H3,(H,25,30)(H,24,28,29)/t12-,15-,16+,19?,21?,36?/m0/s1

InChIKey

HJPSHMWAKCDAFO-GAORPBCKSA-N

Compound name

methyl (2S)-2-[[[(2S,5R)-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-(4-bromophenoxy)phosphoryl]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]+	656.00028	219.5
[M+Na]+	677.98222	222.7
[M-H]-	653.98572	225.8
[M+NH4]+	673.02682	225.1
[M+K]+	693.95616	211.7
[M+H-H2O]+	637.99026	223.2
[M+HCOO]-	699.99120	228.5
[M+CH3COO]-	714.00685	252.2
[M+Na-2H]-	675.96767	216.4
[M]+	654.99245	254.7
[M]-	654.99355	254.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.00028

219.5

[M+Na]+

677.98222

222.7

[M-H]-

653.98572

225.8

[M+NH4]+

673.02682

225.1

[M+K]+

693.95616

211.7

[M+H-H2O]+

637.99026

223.2

[M+HCOO]-

699.99120

228.5

[M+CH3COO]-

714.00685

252.2

[M+Na-2H]-

675.96767

216.4

[M]+

654.99245

254.7

[M]-

654.99355

254.7

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

Whi-11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe