PubChemLite - N-butyl-2-pyrrolidone-5-carboxylic acid, 3'-azido-3'-deoxythymidine-5'-yl ester (C19H26N6O6)

Structural Information

Molecular Formula

SMILES

CCCCN1C(CCC1=O)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-]

InChI

InChI=1S/C19H26N6O6/c1-3-4-7-24-13(5-6-15(24)26)18(28)30-10-14-12(22-23-20)8-16(31-14)25-9-11(2)17(27)21-19(25)29/h9,12-14,16H,3-8,10H2,1-2H3,(H,21,27,29)/t12-,13?,14+,16+/m0/s1

InChIKey

WHFMYNHOQXQQCQ-LKJGZXFDSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-butyl-5-oxopyrrolidine-2-carboxylate

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]+	435.19866	203.0
[M+Na]+	457.18060	207.3
[M-H]-	433.18410	211.3
[M+NH4]+	452.22520	209.8
[M+K]+	473.15454	199.8
[M+H-H2O]+	417.18864	197.4
[M+HCOO]-	479.18958	223.5
[M+CH3COO]-	493.20523	228.2
[M+Na-2H]-	455.16605	202.7
[M]+	434.19083	202.1
[M]-	434.19193	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.19866

203.0

[M+Na]+

457.18060

207.3

[M-H]-

433.18410

211.3

[M+NH4]+

452.22520

209.8

[M+K]+

473.15454

199.8

[M+H-H2O]+

417.18864

197.4

[M+HCOO]-

479.18958

223.5

[M+CH3COO]-

493.20523

228.2

[M+Na-2H]-

455.16605

202.7

[M]+

434.19083

202.1

[M]-

434.19193

202.1

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

N-butyl-2-pyrrolidone-5-carboxylic acid, 3'-azido-3'-deoxythymidine-5'-yl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe