CID 493752

Schembl7701585

Structural Information

Molecular Formula
C16H17N5O
SMILES
C1=CC=C(C=C1)CCCN2C=C(C3=C(N=CN=C32)N)C(=O)N
InChI
InChI=1S/C16H17N5O/c17-14-13-12(15(18)22)9-21(16(13)20-10-19-14)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H2,18,22)(H2,17,19,20)
InChIKey
XLMBKKNFKIKOGC-UHFFFAOYSA-N
Compound name
4-amino-7-(3-phenylpropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

295.1433 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.15058 168.2
[M+Na]+ 318.13252 177.2
[M-H]- 294.13602 171.9
[M+NH4]+ 313.17712 181.3
[M+K]+ 334.10646 171.3
[M+H-H2O]+ 278.14056 158.4
[M+HCOO]- 340.14150 190.2
[M+CH3COO]- 354.15715 179.0
[M+Na-2H]- 316.11797 172.6
[M]+ 295.14275 168.6
[M]- 295.14385 168.6
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