PubChemLite - Whi-12 (C21H29BrN3O9P)

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=CC=C3

InChI

InChI=1S/C21H29BrN3O9P/c1-13(17(26)30-3)24-35(29,34-14-8-6-5-7-9-14)32-12-15-10-11-16(33-15)25-19(31-4)21(2,22)18(27)23-20(25)28/h5-9,13,15-16,19H,10-12H2,1-4H3,(H,24,29)(H,23,27,28)/t13-,15-,16+,19?,21?,35?/m0/s1

InChIKey

ICCAEUHISKESIF-PVFLRUOVSA-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-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]+	578.08974	220.5
[M+Na]+	600.07168	224.1
[M-H]-	576.07518	226.9
[M+NH4]+	595.11628	226.4
[M+K]+	616.04562	217.7
[M+H-H2O]+	560.07972	215.9
[M+HCOO]-	622.08066	234.3
[M+CH3COO]-	636.09631	245.7
[M+Na-2H]-	598.05713	217.9
[M]+	577.08191	241.3
[M]-	577.08301	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.08974

220.5

[M+Na]+

600.07168

224.1

[M-H]-

576.07518

226.9

[M+NH4]+

595.11628

226.4

[M+K]+

616.04562

217.7

[M+H-H2O]+

560.07972

215.9

[M+HCOO]-

622.08066

234.3

[M+CH3COO]-

636.09631

245.7

[M+Na-2H]-

598.05713

217.9

[M]+

577.08191

241.3

[M]-

577.08301

241.3

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

Whi-12

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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