PubChemLite - 131933-71-6 (C30H54N5O8PS)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCSCC(COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC

InChI

InChI=1S/C30H54N5O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-45-23-25(40-3)21-41-44(38,39)42-22-27-26(33-34-31)19-28(43-27)35-20-24(2)29(36)32-30(35)37/h20,25-28H,4-19,21-23H2,1-3H3,(H,38,39)(H,32,36,37)/t25?,26-,27+,28+/m0/s1

InChIKey

JAEQASYKCURUMP-OXXZQLOYSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (3-hexadecylsulfanyl-2-methoxypropyl) hydrogen phosphate

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]+	676.35038	270.2
[M+Na]+	698.33232	281.9
[M-H]-	674.33582	269.3
[M+NH4]+	693.37692	276.9
[M+K]+	714.30626	273.3
[M+H-H2O]+	658.34036	257.0
[M+HCOO]-	720.34130	293.0
[M+CH3COO]-	734.35695	271.2
[M+Na-2H]-	696.31777	251.9
[M]+	675.34255	263.3
[M]-	675.34365	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.35038

270.2

[M+Na]+

698.33232

281.9

[M-H]-

674.33582

269.3

[M+NH4]+

693.37692

276.9

[M+K]+

714.30626

273.3

[M+H-H2O]+

658.34036

257.0

[M+HCOO]-

720.34130

293.0

[M+CH3COO]-

734.35695

271.2

[M+Na-2H]-

696.31777

251.9

[M]+

675.34255

263.3

[M]-

675.34365

263.3

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

131933-71-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe