PubChemLite - Nsc663419 (C26H42N5O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=O)COP(=O)(OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OCC(=O)CCCCCC

InChI

InChI=1S/C26H42N5O9P/c1-4-6-8-10-12-20(32)16-37-41(36,38-17-21(33)13-11-9-7-5-2)39-18-23-22(29-30-27)14-24(40-23)31-15-19(3)25(34)28-26(31)35/h15,22-24H,4-14,16-18H2,1-3H3,(H,28,34,35)

InChIKey

WRDGUJVPFVNHEJ-UHFFFAOYSA-N

Compound name

[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl bis(2-oxooctyl) 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]+	600.27931	241.1
[M+Na]+	622.26125	258.0
[M-H]-	598.26475	249.2
[M+NH4]+	617.30585	254.4
[M+K]+	638.23519	246.2
[M+H-H2O]+	582.26929	231.0
[M+HCOO]-	644.27023	267.8
[M+CH3COO]-	658.28588	260.2
[M+Na-2H]-	620.24670	229.0
[M]+	599.27148	235.2
[M]-	599.27258	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.27931

241.1

[M+Na]+

622.26125

258.0

[M-H]-

598.26475

249.2

[M+NH4]+

617.30585

254.4

[M+K]+

638.23519

246.2

[M+H-H2O]+

582.26929

231.0

[M+HCOO]-

644.27023

267.8

[M+CH3COO]-

658.28588

260.2

[M+Na-2H]-

620.24670

229.0

[M]+

599.27148

235.2

[M]-

599.27258

235.2

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

Nsc663419

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe