PubChemLite - 1-[(2r,3r)-2,3-dihydroxy-4-(trityloxy)butyl]-5-methylpyrimidine-2,4(1h,3h)-dione (C28H28N2O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)C[C@H]([C@@H](COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O)O

InChI

InChI=1S/C28H28N2O5/c1-20-17-30(27(34)29-26(20)33)18-24(31)25(32)19-35-28(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-17,24-25,31-32H,18-19H2,1H3,(H,29,33,34)/t24-,25-/m1/s1

InChIKey

SBQQMCWYBSPWES-JWQCQUIFSA-N

Compound name

1-[(2R,3R)-2,3-dihydroxy-4-trityloxybutyl]-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]+	473.20711	213.1
[M+Na]+	495.18905	216.2
[M-H]-	471.19255	218.6
[M+NH4]+	490.23365	214.4
[M+K]+	511.16299	209.8
[M+H-H2O]+	455.19709	200.8
[M+HCOO]-	517.19803	225.0
[M+CH3COO]-	531.21368	229.1
[M+Na-2H]-	493.17450	214.5
[M]+	472.19928	211.6
[M]-	472.20038	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.20711

213.1

[M+Na]+

495.18905

216.2

[M-H]-

471.19255

218.6

[M+NH4]+

490.23365

214.4

[M+K]+

511.16299

209.8

[M+H-H2O]+

455.19709

200.8

[M+HCOO]-

517.19803

225.0

[M+CH3COO]-

531.21368

229.1

[M+Na-2H]-

493.17450

214.5

[M]+

472.19928

211.6

[M]-

472.20038

211.6

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

1-[(2r,3r)-2,3-dihydroxy-4-(trityloxy)butyl]-5-methylpyrimidine-2,4(1h,3h)-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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