CID 3087463

Brn 5767620

Structural Information

Molecular Formula
C17H18N4O2
SMILES
CC1=NC2=C(C(=N1)NCCCC(=O)O)NC(=C2)C3=CC=CC=C3
InChI
InChI=1S/C17H18N4O2/c1-11-19-14-10-13(12-6-3-2-4-7-12)21-16(14)17(20-11)18-9-5-8-15(22)23/h2-4,6-7,10,21H,5,8-9H2,1H3,(H,22,23)(H,18,19,20)
InChIKey
OAIXSKXIMRFDJC-UHFFFAOYSA-N
Compound name
4-[(2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.14297 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15025 172.1
[M+Na]+ 333.13219 180.4
[M-H]- 309.13569 173.9
[M+NH4]+ 328.17679 183.9
[M+K]+ 349.10613 173.9
[M+H-H2O]+ 293.14023 162.7
[M+HCOO]- 355.14117 191.0
[M+CH3COO]- 369.15682 181.9
[M+Na-2H]- 331.11764 176.4
[M]+ 310.14242 173.1
[M]- 310.14352 173.1
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.