PubChemLite - Thymectacin (C21H25BrN3O9P)

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=C/Br)O)OC3=CC=CC=C3

InChI

InChI=1S/C21H25BrN3O9P/c1-13(20(28)31-2)24-35(30,34-15-6-4-3-5-7-15)32-12-17-16(26)10-18(33-17)25-11-14(8-9-22)19(27)23-21(25)29/h3-9,11,13,16-18,26H,10,12H2,1-2H3,(H,24,30)(H,23,27,29)/b9-8+/t13-,16-,17+,18+,35?/m0/s1

InChIKey

CFBLUORPOFELCE-BACVZHSASA-N

Compound name

methyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-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]+	574.05848	222.0
[M+Na]+	596.04042	226.7
[M-H]-	572.04392	228.1
[M+NH4]+	591.08502	225.4
[M+K]+	612.01436	218.4
[M+H-H2O]+	556.04846	215.7
[M+HCOO]-	618.04940	238.2
[M+CH3COO]-	632.06505	242.1
[M+Na-2H]-	594.02587	218.9
[M]+	573.05065	243.1
[M]-	573.05175	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.05848

222.0

[M+Na]+

596.04042

226.7

[M-H]-

572.04392

228.1

[M+NH4]+

591.08502

225.4

[M+K]+

612.01436

218.4

[M+H-H2O]+

556.04846

215.7

[M+HCOO]-

618.04940

238.2

[M+CH3COO]-

632.06505

242.1

[M+Na-2H]-

594.02587

218.9

[M]+

573.05065

243.1

[M]-

573.05175

243.1

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

Thymectacin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe