PubChemLite - Bis(sate)aztmp (C18H26N5O9PS2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C)OCCSC(=O)C)N=[N+]=[N-]

InChI

InChI=1S/C18H26N5O9PS2/c1-11-9-23(18(27)20-17(11)26)16-8-14(21-22-19)15(32-16)10-31-33(28,29-4-6-34-12(2)24)30-5-7-35-13(3)25/h9,14-16H,4-8,10H2,1-3H3,(H,20,26,27)/t14-,15+,16+/m0/s1

InChIKey

RRRZTXSSQCZRIR-ARFHVFGLSA-N

Compound name

S-[2-[2-acetylsulfanylethoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate

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]+	552.09822	214.3
[M+Na]+	574.08016	215.0
[M-H]-	550.08366	218.2
[M+NH4]+	569.12476	245.5
[M+K]+	590.05410	208.2
[M+H-H2O]+	534.08820	207.1
[M+HCOO]-	596.08914	260.7
[M+CH3COO]-	610.10479	242.5
[M+Na-2H]-	572.06561	216.6
[M]+	551.09039	219.6
[M]-	551.09149	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.09822

214.3

[M+Na]+

574.08016

215.0

[M-H]-

550.08366

218.2

[M+NH4]+

569.12476

245.5

[M+K]+

590.05410

208.2

[M+H-H2O]+

534.08820

207.1

[M+HCOO]-

596.08914

260.7

[M+CH3COO]-

610.10479

242.5

[M+Na-2H]-

572.06561

216.6

[M]+

551.09039

219.6

[M]-

551.09149

219.6

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

Bis(sate)aztmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe