CID 452350

3'-(4,5-ch3oco-triazole)dt

Structural Information

Molecular Formula
C16H19N5O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C(=C(N=N3)C(=O)OC)C(=O)OC
InChI
InChI=1S/C16H19N5O8/c1-7-5-20(16(26)17-13(7)23)10-4-8(9(6-22)29-10)21-12(15(25)28-3)11(18-19-21)14(24)27-2/h5,8-10,22H,4,6H2,1-3H3,(H,17,23,26)/t8-,9+,10+/m0/s1
InChIKey
VYGGOIDGEQLNIE-IVZWLZJFSA-N
Compound name
dimethyl 1-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]triazole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.12335 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.13063 188.5
[M+Na]+ 432.11257 197.2
[M-H]- 408.11607 192.3
[M+NH4]+ 427.15717 193.2
[M+K]+ 448.08651 195.7
[M+H-H2O]+ 392.12061 179.8
[M+HCOO]- 454.12155 201.6
[M+CH3COO]- 468.13720 218.5
[M+Na-2H]- 430.09802 183.6
[M]+ 409.12280 193.8
[M]- 409.12390 193.8
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.