CID 6448903

(e)-1,3-diethyl-8-(3-methoxy-2-nitrostyryl)-7-methylxanthine

Structural Information

Molecular Formula
C19H21N5O5
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=C(C(=CC=C3)OC)[N+](=O)[O-])C
InChI
InChI=1S/C19H21N5O5/c1-5-22-17-16(18(25)23(6-2)19(22)26)21(3)14(20-17)11-10-12-8-7-9-13(29-4)15(12)24(27)28/h7-11H,5-6H2,1-4H3/b11-10+
InChIKey
CDNHSPOOIPWFPF-ZHACJKMWSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-methoxy-2-nitrophenyl)ethenyl]-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

399.15427 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16155 195.6
[M+Na]+ 422.14349 207.0
[M-H]- 398.14699 200.3
[M+NH4]+ 417.18809 204.0
[M+K]+ 438.11743 197.0
[M+H-H2O]+ 382.15153 189.8
[M+HCOO]- 444.15247 216.2
[M+CH3COO]- 458.16812 219.4
[M+Na-2H]- 420.12894 199.2
[M]+ 399.15372 202.2
[M]- 399.15482 202.2
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

patents stripe