CID 3080969

Med-27

Structural Information

Molecular Formula
C24H25N5O5
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)OCCN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C24H25N5O5/c1-15-5-7-16(8-6-15)21(31)18-10-9-17(26(18)2)13-19(30)34-12-11-29-14-25-22-20(29)23(32)28(4)24(33)27(22)3/h5-10,14H,11-13H2,1-4H3
InChIKey
TYIRBZOAKBEYEJ-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

463.18558 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.19286 210.7
[M+Na]+ 486.17480 224.8
[M+NH4]+ 481.21940 213.1
[M+K]+ 502.14874 223.7
[M-H]- 462.17830 211.8
[M+Na-2H]- 484.16025 214.9
[M]+ 463.18503 212.7
[M]- 463.18613 212.7
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