PubChemLite - Azt-bis-ipr(sate) phosphotriester (C22H34N5O9PS2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H34N5O9PS2/c1-13(2)20(29)38-8-6-33-37(32,34-7-9-39-21(30)14(3)4)35-12-17-16(25-26-23)10-18(36-17)27-11-15(5)19(28)24-22(27)31/h11,13-14,16-18H,6-10,12H2,1-5H3,(H,24,28,31)/t16-,17+,18+/m0/s1

InChIKey

DTUSRBLMHATWRW-RCCFBDPRSA-N

Compound name

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

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]+	608.16084	229.6
[M+Na]+	630.14278	260.9
[M-H]-	606.14628	252.2
[M+NH4]+	625.18738	260.9
[M+K]+	646.11672	221.8
[M+H-H2O]+	590.15082	222.4
[M+HCOO]-	652.15176	267.0
[M+CH3COO]-	666.16741	254.9
[M+Na-2H]-	628.12823	229.3
[M]+	607.15301	243.8
[M]-	607.15411	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.16084

229.6

[M+Na]+

630.14278

260.9

[M-H]-

606.14628

252.2

[M+NH4]+

625.18738

260.9

[M+K]+

646.11672

221.8

[M+H-H2O]+

590.15082

222.4

[M+HCOO]-

652.15176

267.0

[M+CH3COO]-

666.16741

254.9

[M+Na-2H]-

628.12823

229.3

[M]+

607.15301

243.8

[M]-

607.15411

243.8

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

Azt-bis-ipr(sate) phosphotriester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe