CID 447076

1-allyl-3-butyl-8-(n-acetyl-4-aminobenzyl)-xanthine

Structural Information

Molecular Formula
C21H25N5O3
SMILES
CCCCN1C2=C(C(=O)N(C1=O)CC=C)NC(=N2)CC3=CC=C(C=C3)NC(=O)C
InChI
InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)
InChIKey
XFOWZKUTPKXWIE-UHFFFAOYSA-N
Compound name
N-[4-[(3-butyl-2,6-dioxo-1-prop-2-enyl-7H-purin-8-yl)methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

395.19574 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.20302 197.8
[M+Na]+ 418.18496 208.0
[M-H]- 394.18846 200.2
[M+NH4]+ 413.22956 206.0
[M+K]+ 434.15890 200.1
[M+H-H2O]+ 378.19300 187.4
[M+HCOO]- 440.19394 216.0
[M+CH3COO]- 454.20959 224.5
[M+Na-2H]- 416.17041 198.1
[M]+ 395.19519 202.8
[M]- 395.19629 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe