CID 6448952

(e)-8-(4-(4-azidobutoxy)styryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C22H27N7O3
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC=C(C=C3)OCCCCN=[N+]=[N-])C
InChI
InChI=1S/C22H27N7O3/c1-4-28-20-19(21(30)29(5-2)22(28)31)27(3)18(25-20)13-10-16-8-11-17(12-9-16)32-15-7-6-14-24-26-23/h8-13H,4-7,14-15H2,1-3H3/b13-10+
InChIKey
QCXDXVHIKIHFNU-JLHYYAGUSA-N
Compound name
8-[(E)-2-[4-(4-azidobutoxy)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

437.21753 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.22481 210.0
[M+Na]+ 460.20675 219.3
[M-H]- 436.21025 216.1
[M+NH4]+ 455.25135 217.5
[M+K]+ 476.18069 207.6
[M+H-H2O]+ 420.21479 202.0
[M+HCOO]- 482.21573 235.3
[M+CH3COO]- 496.23138 235.2
[M+Na-2H]- 458.19220 215.5
[M]+ 437.21698 216.2
[M]- 437.21808 216.2
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