PubChemLite - 3-(2-phthalimidoethyl)-3'-azido-3'-deoxythymidine (C20H20N6O6)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N(C1=O)CCN2C(=O)C3=CC=CC=C3C2=O)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-]

InChI

InChI=1S/C20H20N6O6/c1-11-9-26(16-8-14(22-23-21)15(10-27)32-16)20(31)25(17(11)28)7-6-24-18(29)12-4-2-3-5-13(12)19(24)30/h2-5,9,14-16,27H,6-8,10H2,1H3/t14-,15+,16+/m0/s1

InChIKey

GMWFEPAWHDJWAF-ARFHVFGLSA-N

Compound name

2-[2-[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethyl]isoindole-1,3-dione

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]+	441.15172	203.7
[M+Na]+	463.13366	211.3
[M-H]-	439.13716	213.9
[M+NH4]+	458.17826	211.3
[M+K]+	479.10760	202.5
[M+H-H2O]+	423.14170	198.1
[M+HCOO]-	485.14264	225.5
[M+CH3COO]-	499.15829	231.3
[M+Na-2H]-	461.11911	205.9
[M]+	440.14389	204.7
[M]-	440.14499	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.15172

203.7

[M+Na]+

463.13366

211.3

[M-H]-

439.13716

213.9

[M+NH4]+

458.17826

211.3

[M+K]+

479.10760

202.5

[M+H-H2O]+

423.14170

198.1

[M+HCOO]-

485.14264

225.5

[M+CH3COO]-

499.15829

231.3

[M+Na-2H]-

461.11911

205.9

[M]+

440.14389

204.7

[M]-

440.14499

204.7

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

3-(2-phthalimidoethyl)-3'-azido-3'-deoxythymidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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