PubChemLite - 1-((2r,4s,5s)-4-hydroxymethyl-5-trityloxymethyl-tetrahydro-furan-2-yl)-5-methyl-1h-pyrimidine-2,4-dione (C30H30N2O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)CO

InChI

InChI=1S/C30H30N2O5/c1-21-18-32(29(35)31-28(21)34)27-17-22(19-33)26(37-27)20-36-30(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,18,22,26-27,33H,17,19-20H2,1H3,(H,31,34,35)/t22-,26+,27+/m0/s1

InChIKey

BHUCGCGUUALWLN-ZDJNHPEVSA-N

Compound name

1-[(2R,4S,5S)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-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]+	499.22276	220.6
[M+Na]+	521.20470	225.0
[M-H]-	497.20820	231.5
[M+NH4]+	516.24930	222.2
[M+K]+	537.17864	219.2
[M+H-H2O]+	481.21274	208.1
[M+HCOO]-	543.21368	233.6
[M+CH3COO]-	557.22933	226.8
[M+Na-2H]-	519.19015	219.6
[M]+	498.21493	219.6
[M]-	498.21603	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.22276

220.6

[M+Na]+

521.20470

225.0

[M-H]-

497.20820

231.5

[M+NH4]+

516.24930

222.2

[M+K]+

537.17864

219.2

[M+H-H2O]+

481.21274

208.1

[M+HCOO]-

543.21368

233.6

[M+CH3COO]-

557.22933

226.8

[M+Na-2H]-

519.19015

219.6

[M]+

498.21493

219.6

[M]-

498.21603

219.6

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

1-((2r,4s,5s)-4-hydroxymethyl-5-trityloxymethyl-tetrahydro-furan-2-yl)-5-methyl-1h-pyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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