CID 68746980

1375541-21-1

Structural Information

Molecular Formula
C15H11N3O3
SMILES
C1C2=C(C[C@]13C4=C(NC3=O)N=CC=C4)N=CC(=C2)C(=O)O
InChI
InChI=1S/C15H11N3O3/c19-13(20)9-4-8-5-15(6-11(8)17-7-9)10-2-1-3-16-12(10)18-14(15)21/h1-4,7H,5-6H2,(H,19,20)(H,16,18,21)/t15-/m0/s1
InChIKey
JZRARRAPRCNVSS-HNNXBMFYSA-N
Compound name
(3S)-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

281.08005 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08733 163.3
[M+Na]+ 304.06927 173.4
[M-H]- 280.07277 165.5
[M+NH4]+ 299.11387 181.6
[M+K]+ 320.04321 167.7
[M+H-H2O]+ 264.07731 155.8
[M+HCOO]- 326.07825 178.5
[M+CH3COO]- 340.09390 174.2
[M+Na-2H]- 302.05472 166.4
[M]+ 281.07950 161.7
[M]- 281.08060 161.7
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