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]+ 311.150246 172.1
[M+Na]+ 333.132188 180.4
[M-H]- 309.135694 173.9
[M+NH4]+ 328.176793 183.9
[M+K]+ 349.106128 173.9
[M+H-H2O]+ 293.140230 162.7
[M+HCOO]- 355.141171 191.0
[M+CH3COO]- 369.156821 181.9
[M+Na-2H]- 331.117636 176.4
[M]+ 310.14242142 173.1
[M]- 310.14351858 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.