CID 389667

Nsc686042

Structural Information

Molecular Formula
C18H19N3O7
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)N(C(=O)N2)C3C(C(C(C(O3)CO)O)O)O)C#N
InChI
InChI=1S/C18H19N3O7/c1-8-2-4-9(5-3-8)12-10(6-19)16(26)21(18(27)20-12)17-15(25)14(24)13(23)11(7-22)28-17/h2-5,11,13-15,17,22-25H,7H2,1H3,(H,20,27)
InChIKey
WGWFZQMAQHHFSO-UHFFFAOYSA-N
Compound name
6-(4-methylphenyl)-2,4-dioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.1223 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.12958 191.9
[M+Na]+ 412.11152 201.5
[M-H]- 388.11502 192.6
[M+NH4]+ 407.15612 195.3
[M+K]+ 428.08546 196.7
[M+H-H2O]+ 372.11956 176.4
[M+HCOO]- 434.12050 199.2
[M+CH3COO]- 448.13615 222.2
[M+Na-2H]- 410.09697 189.1
[M]+ 389.12175 184.8
[M]- 389.12285 184.8
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.