CID 3040788

Brn 1191922

Structural Information

Molecular Formula
C25H37N5O3
SMILES
CC(CCCC(C)(C)O)N(CCC1=CC=CC=C1)CCN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C25H37N5O3/c1-19(10-9-14-25(2,3)33)29(15-13-20-11-7-6-8-12-20)16-17-30-18-26-22-21(30)23(31)28(5)24(32)27(22)4/h6-8,11-12,18-19,33H,9-10,13-17H2,1-5H3
InChIKey
JHLORYPPELPTBX-UHFFFAOYSA-N
Compound name
7-[2-[(6-hydroxy-6-methylheptan-2-yl)-(2-phenylethyl)amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.28964 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.29692 216.9
[M+Na]+ 478.27886 224.0
[M-H]- 454.28236 219.9
[M+NH4]+ 473.32346 223.1
[M+K]+ 494.25280 218.6
[M+H-H2O]+ 438.28690 206.1
[M+HCOO]- 500.28784 232.1
[M+CH3COO]- 514.30349 240.2
[M+Na-2H]- 476.26431 216.5
[M]+ 455.28909 224.9
[M]- 455.29019 224.9
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

No patent data available for this compound.