CID 6439089

Bw-a1433

Structural Information

Molecular Formula
C20H22N4O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)/C=C/C(=O)O
InChI
InChI=1S/C20H22N4O4/c1-3-11-23-18-16(19(27)24(12-4-2)20(23)28)21-17(22-18)14-8-5-13(6-9-14)7-10-15(25)26/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)(H,25,26)/b10-7+
InChIKey
UGCOFEOEBHUEHA-JXMROGBWSA-N
Compound name
(E)-3-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

48
Patents

382.1641 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17138 192.9
[M+Na]+ 405.15332 206.4
[M+NH4]+ 400.19792 195.8
[M+K]+ 421.12726 202.4
[M-H]- 381.15682 192.1
[M+Na-2H]- 403.13877 196.1
[M]+ 382.16355 194.2
[M]- 382.16465 194.2
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