CID 3009349

(2e)-3-{[(2s,3s,5r)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-3-yl]amino}-3-phenoxy-2-azaprop-2-enenitrile

Structural Information

Molecular Formula
C18H19N5O5
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=C(NC#N)OC3=CC=CC=C3
InChI
InChI=1S/C18H19N5O5/c1-11-8-23(18(26)22-16(11)25)15-7-13(14(9-24)28-15)21-17(20-10-19)27-12-5-3-2-4-6-12/h2-6,8,13-15,24H,7,9H2,1H3,(H,20,21)(H,22,25,26)/t13-,14+,15+/m0/s1
InChIKey
NFZXWPYLQJBZDB-RRFJBIMHSA-N
Compound name
phenyl N-cyano-N'-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]carbamimidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1386 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14588 190.3
[M+Na]+ 408.12782 198.1
[M-H]- 384.13132 194.6
[M+NH4]+ 403.17242 196.5
[M+K]+ 424.10176 193.7
[M+H-H2O]+ 368.13586 173.2
[M+HCOO]- 430.13680 205.8
[M+CH3COO]- 444.15245 227.4
[M+Na-2H]- 406.11327 190.0
[M]+ 385.13805 184.6
[M]- 385.13915 184.6
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.