CID 11952989

[4-(5-naphthalen-2-yl-1h-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid

Structural Information

Molecular Formula
C25H18N2O2
SMILES
C1=CC=C2C=C(C=CC2=C1)C3=CC4=C(NC=C4C5=CC=C(C=C5)CC(=O)O)N=C3
InChI
InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29)
InChIKey
SWXKLXXVFMYMDP-UHFFFAOYSA-N
Compound name
2-[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

378.13684 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14412 191.1
[M+Na]+ 401.12606 199.8
[M-H]- 377.12956 198.0
[M+NH4]+ 396.17066 201.9
[M+K]+ 417.10000 190.9
[M+H-H2O]+ 361.13410 180.6
[M+HCOO]- 423.13504 208.0
[M+CH3COO]- 437.15069 200.2
[M+Na-2H]- 399.11151 194.6
[M]+ 378.13629 191.1
[M]- 378.13739 191.1
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