PubChemLite - 5'-thymidylic acid, dibutyl ester (C18H31N2O8P)

Structural Information

Molecular Formula

SMILES

CCCCOP(=O)(OCCCC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O

InChI

InChI=1S/C18H31N2O8P/c1-4-6-8-25-29(24,26-9-7-5-2)27-12-15-14(21)10-16(28-15)20-11-13(3)17(22)19-18(20)23/h11,14-16,21H,4-10,12H2,1-3H3,(H,19,22,23)/t14-,15+,16+/m0/s1

InChIKey

UXXLAGMYHSGZNX-ARFHVFGLSA-N

Compound name

dibutyl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 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]+	435.18908	200.1
[M+Na]+	457.17102	204.8
[M-H]-	433.17452	200.7
[M+NH4]+	452.21562	206.5
[M+K]+	473.14496	203.9
[M+H-H2O]+	417.17906	189.4
[M+HCOO]-	479.18000	219.5
[M+CH3COO]-	493.19565	223.8
[M+Na-2H]-	455.15647	196.9
[M]+	434.18125	207.7
[M]-	434.18235	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.18908

200.1

[M+Na]+

457.17102

204.8

[M-H]-

433.17452

200.7

[M+NH4]+

452.21562

206.5

[M+K]+

473.14496

203.9

[M+H-H2O]+

417.17906

189.4

[M+HCOO]-

479.18000

219.5

[M+CH3COO]-

493.19565

223.8

[M+Na-2H]-

455.15647

196.9

[M]+

434.18125

207.7

[M]-

434.18235

207.7

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

5'-thymidylic acid, dibutyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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