CID 25022668

890842-28-1

Structural Information

Molecular Formula
C25H22N2O2
SMILES
C1CCC(C1)C2=C(C=CC(=C2)C3=CNC4=C3C=C(C=N4)C5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C25H22N2O2/c28-25(29)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-27-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,26,27)(H,28,29)
InChIKey
WVSBGSNVCDAMCF-UHFFFAOYSA-N
Compound name
2-cyclopentyl-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

62
References

67
Patents

382.16812 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17540 191.0
[M+Na]+ 405.15734 197.7
[M-H]- 381.16084 200.3
[M+NH4]+ 400.20194 202.3
[M+K]+ 421.13128 189.7
[M+H-H2O]+ 365.16538 181.3
[M+HCOO]- 427.16632 207.9
[M+CH3COO]- 441.18197 200.0
[M+Na-2H]- 403.14279 189.0
[M]+ 382.16757 188.2
[M]- 382.16867 188.2
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