CID 5481038

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

Structural Information

Molecular Formula
C17H23N5O7
SMILES
CCOC(=O)C(=C1C(=CN(C(=O)N1)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-])C)C(=O)OCC
InChI
InChI=1S/C17H23N5O7/c1-4-27-15(24)13(16(25)28-5-2)14-9(3)7-22(17(26)19-14)12-6-10(20-21-18)11(8-23)29-12/h7,10-12,23H,4-6,8H2,1-3H3,(H,19,26)/t10-,11+,12+/m0/s1
InChIKey
IBMLLTBVSGWVAN-QJPTWQEYSA-N
Compound name
diethyl 2-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-ylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.15976 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.16704 194.7
[M+Na]+ 432.14898 196.9
[M-H]- 408.15248 198.9
[M+NH4]+ 427.19358 201.3
[M+K]+ 448.12292 191.1
[M+H-H2O]+ 392.15702 190.2
[M+HCOO]- 454.15796 212.3
[M+CH3COO]- 468.17361 220.9
[M+Na-2H]- 430.13443 194.6
[M]+ 409.15921 192.1
[M]- 409.16031 192.1
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.