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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12410 161.9
[M+Na]+ 306.10604 171.0
[M-H]- 282.10954 163.0
[M+NH4]+ 301.15064 174.5
[M+K]+ 322.07998 167.6
[M+H-H2O]+ 266.11408 154.1
[M+HCOO]- 328.11502 178.3
[M+CH3COO]- 342.13067 194.0
[M+Na-2H]- 304.09149 161.0
[M]+ 283.11627 162.3
[M]- 283.11737 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.