CID 46737447

1219143-85-7

Structural Information

Molecular Formula
C25H21N3O4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CNC5=C4C=CC=N5)C(=O)O
InChI
InChI=1S/C25H21N3O4/c29-24(30)22(12-15-13-27-23-16(15)10-5-11-26-23)28-25(31)32-14-21-19-8-3-1-6-17(19)18-7-2-4-9-20(18)21/h1-11,13,21-22H,12,14H2,(H,26,27)(H,28,31)(H,29,30)
InChIKey
SEWQKWXKJVYKOO-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

427.1532 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.16048 201.1
[M+Na]+ 450.14242 212.7
[M+NH4]+ 445.18702 207.0
[M+K]+ 466.11636 210.1
[M-H]- 426.14592 203.6
[M+Na-2H]- 448.12787 205.2
[M]+ 427.15265 203.2
[M]- 427.15375 203.2
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

patents stripe