PubChemLite - 3'-o-acetylthymidine-5'-(propyl ethyl glycolyl)phosphate (C19H29N2O11P)

Structural Information

Molecular Formula

SMILES

CCCOP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OC(=O)C)OCC(=O)OCC

InChI

InChI=1S/C19H29N2O11P/c1-5-7-28-33(26,30-11-17(23)27-6-2)29-10-15-14(31-13(4)22)8-16(32-15)21-9-12(3)18(24)20-19(21)25/h9,14-16H,5-8,10-11H2,1-4H3,(H,20,24,25)/t14-,15+,16+,33?/m0/s1

InChIKey

QZAIIFQOZCXXSM-MTLPQABJSA-N

Compound name

ethyl 2-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-propoxyphosphoryl]oxyacetate

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]+	493.15818	203.0
[M+Na]+	515.14012	206.9
[M-H]-	491.14362	205.2
[M+NH4]+	510.18472	207.3
[M+K]+	531.11406	209.2
[M+H-H2O]+	475.14816	192.4
[M+HCOO]-	537.14910	222.7
[M+CH3COO]-	551.16475	234.9
[M+Na-2H]-	513.12557	199.7
[M]+	492.15035	214.4
[M]-	492.15145	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.15818

203.0

[M+Na]+

515.14012

206.9

[M-H]-

491.14362

205.2

[M+NH4]+

510.18472

207.3

[M+K]+

531.11406

209.2

[M+H-H2O]+

475.14816

192.4

[M+HCOO]-

537.14910

222.7

[M+CH3COO]-

551.16475

234.9

[M+Na-2H]-

513.12557

199.7

[M]+

492.15035

214.4

[M]-

492.15145

214.4

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

3'-o-acetylthymidine-5'-(propyl ethyl glycolyl)phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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