CID 474455

1-[(2r,4r,5s)-4,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]-4-[(z)-pyrrolidin-1-ylmethyleneamino]pyrimidin-2-one

Structural Information

Molecular Formula
C15H22N4O4
SMILES
C1CCN(C1)C=NC2=NC(=O)N(C=C2)[C@H]3C[C@@H]([C@H](O3)CO)CO
InChI
InChI=1S/C15H22N4O4/c20-8-11-7-14(23-12(11)9-21)19-6-3-13(17-15(19)22)16-10-18-4-1-2-5-18/h3,6,10-12,14,20-21H,1-2,4-5,7-9H2/t11-,12-,14-/m1/s1
InChIKey
KMSPMSXAEKSXJC-YRGRVCCFSA-N
Compound name
1-[(2R,4R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-4-(pyrrolidin-1-ylmethylideneamino)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.1641 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.17138 173.7
[M+Na]+ 345.15332 179.2
[M-H]- 321.15682 178.9
[M+NH4]+ 340.19792 184.8
[M+K]+ 361.12726 176.5
[M+H-H2O]+ 305.16136 164.4
[M+HCOO]- 367.16230 190.6
[M+CH3COO]- 381.17795 204.3
[M+Na-2H]- 343.13877 172.2
[M]+ 322.16355 171.9
[M]- 322.16465 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.