CID 452067

N-((methyloxy)carbonyl)-cis-4-(thymin-1-yl)-d-prolinol

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₅

SMILES

CC1=CN(C(=O)NC1=O)[C@@H]2C[C@@H](N(C2)C(=O)OC)CO

InChI

InChI=1S/C12H17N3O5/c1-7-4-14(11(18)13-10(7)17)8-3-9(6-16)15(5-8)12(19)20-2/h4,8-9,16H,3,5-6H2,1-2H3,(H,13,17,18)/t8-,9-/m1/s1

InChIKey

OOAHDYRNCQISIG-RKDXNWHRSA-N

Compound name

methyl (2R,4R)-2-(hydroxymethyl)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 283.11682 Da
Monoisotopic Mass: -0.9
XlogP (predicted)

Profile

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]+	284.124096	161.9
[M+Na]+	306.106038	171.0
[M-H]-	282.109544	163.0
[M+NH4]+	301.150643	174.5
[M+K]+	322.079978	167.6
[M+H-H2O]+	266.114080	154.1
[M+HCOO]-	328.115021	178.3
[M+CH3COO]-	342.130671	194.0
[M+Na-2H]-	304.091486	161.0
[M]+	283.11627142	162.3
[M]-	283.11736858	162.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.