PubChemLite - Vx-135 (C22H30N3O9PS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H30N3O9PS/c1-13(2)32-19(28)14(3)24-35(36,34-15-8-6-5-7-9-15)31-12-16-18(27)22(4,30)20(33-16)25-11-10-17(26)23-21(25)29/h5-11,13-14,16,18,20,27,30H,12H2,1-4H3,(H,24,36)(H,23,26,29)/t14-,16+,18+,20+,22+,35?/m0/s1

InChIKey

XFJMOMBVBMXWCV-ZSNLZBCWSA-N

Compound name

propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]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]+	544.15132	216.0
[M+Na]+	566.13326	217.7
[M-H]-	542.13676	218.6
[M+NH4]+	561.17786	218.4
[M+K]+	582.10720	217.8
[M+H-H2O]+	526.14130	206.2
[M+HCOO]-	588.14224	228.0
[M+CH3COO]-	602.15789	242.1
[M+Na-2H]-	564.11871	212.5
[M]+	543.14349	221.0
[M]-	543.14459	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.15132

216.0

[M+Na]+

566.13326

217.7

[M-H]-

542.13676

218.6

[M+NH4]+

561.17786

218.4

[M+K]+

582.10720

217.8

[M+H-H2O]+

526.14130

206.2

[M+HCOO]-

588.14224

228.0

[M+CH3COO]-

602.15789

242.1

[M+Na-2H]-

564.11871

212.5

[M]+

543.14349

221.0

[M]-

543.14459

221.0

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

Vx-135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe