CID 3074200

7-(2-(9-adeninyl)ethyloxy)-4-methylbenzopyran-2-one

Structural Information

Molecular Formula
C17H15N5O3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCCN3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C17H15N5O3/c1-10-6-14(23)25-13-7-11(2-3-12(10)13)24-5-4-22-9-21-15-16(18)19-8-20-17(15)22/h2-3,6-9H,4-5H2,1H3,(H2,18,19,20)
InChIKey
IUEOQCOSHBIKAF-UHFFFAOYSA-N
Compound name
7-[2-(6-aminopurin-9-yl)ethoxy]-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

337.1175 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.12478 179.2
[M+Na]+ 360.10672 191.8
[M-H]- 336.11022 184.3
[M+NH4]+ 355.15132 189.6
[M+K]+ 376.08066 186.6
[M+H-H2O]+ 320.11476 168.5
[M+HCOO]- 382.11570 198.7
[M+CH3COO]- 396.13135 190.4
[M+Na-2H]- 358.09217 185.7
[M]+ 337.11695 185.3
[M]- 337.11805 185.3
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