CID 5481037

2-[1-((2r,4s,5s)-4-azido-5-hydroxymethyl-tetrahydro-furan-2-yl)-2-oxo-2,3-dihydro-1h-pyrimidin-4-ylidene]-malonic acid diethyl ester

Structural Information

Molecular Formula
C16H21N5O7
SMILES
CCOC(=O)C(=C1C=CN(C(=O)N1)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-])C(=O)OCC
InChI
InChI=1S/C16H21N5O7/c1-3-26-14(23)13(15(24)27-4-2)9-5-6-21(16(25)18-9)12-7-10(19-20-17)11(8-22)28-12/h5-6,10-12,22H,3-4,7-8H2,1-2H3,(H,18,25)/t10-,11+,12+/m0/s1
InChIKey
DAQGNNCWWICESY-QJPTWQEYSA-N
Compound name
diethyl 2-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-ylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1441 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.15138 189.8
[M+Na]+ 418.13332 191.5
[M-H]- 394.13682 193.8
[M+NH4]+ 413.17792 196.6
[M+K]+ 434.10726 185.9
[M+H-H2O]+ 378.14136 185.1
[M+HCOO]- 440.14230 207.7
[M+CH3COO]- 454.15795 216.6
[M+Na-2H]- 416.11877 190.8
[M]+ 395.14355 186.4
[M]- 395.14465 186.4
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.