PubChemLite - Whi-04 (C21H28BrN6O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28BrN6O9P/c1-12(17(29)33-3)26-38(32,37-13-8-6-5-7-9-13)35-11-15-14(25-27-23)10-16(36-15)28-19(34-4)21(2,22)18(30)24-20(28)31/h5-9,12,14-16,19H,10-11H2,1-4H3,(H,26,32)(H,24,30,31)/t12-,14-,15+,16+,19?,21?,38?/m0/s1

InChIKey

VMNWBWXOARXGRP-QGHHYXIVSA-N

Compound name

methyl (2S)-2-[[[(2S,3S,5R)-3-azido-5-(5-bromo-6-methoxy-5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]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]+	619.09114	223.9
[M+Na]+	641.07308	225.4
[M-H]-	617.07658	232.7
[M+NH4]+	636.11768	227.9
[M+K]+	657.04702	214.3
[M+H-H2O]+	601.08112	221.2
[M+HCOO]-	663.08206	243.4
[M+CH3COO]-	677.09771	254.7
[M+Na-2H]-	639.05853	228.3
[M]+	618.08331	242.1
[M]-	618.08441	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.09114

223.9

[M+Na]+

641.07308

225.4

[M-H]-

617.07658

232.7

[M+NH4]+

636.11768

227.9

[M+K]+

657.04702

214.3

[M+H-H2O]+

601.08112

221.2

[M+HCOO]-

663.08206

243.4

[M+CH3COO]-

677.09771

254.7

[M+Na-2H]-

639.05853

228.3

[M]+

618.08331

242.1

[M]-

618.08441

242.1

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

Whi-04

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe