CID 137965642

2230799-27-4

Structural Information

Molecular Formula
C25H22FNO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC4=CC(=C(C=C4)CCC(=O)O)F
InChI
InChI=1S/C25H22FNO4/c26-23-13-16(9-10-17(23)11-12-24(28)29)14-27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,13,22H,11-12,14-15H2,(H,27,30)(H,28,29)
InChIKey
ZWBBDBHMAPCFDZ-UHFFFAOYSA-N
Compound name
3-[4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-2-fluorophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.1533 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.16058 200.0
[M+Na]+ 442.14252 205.9
[M-H]- 418.14602 205.6
[M+NH4]+ 437.18712 212.6
[M+K]+ 458.11646 199.9
[M+H-H2O]+ 402.15056 190.6
[M+HCOO]- 464.15150 218.1
[M+CH3COO]- 478.16715 227.3
[M+Na-2H]- 440.12797 200.1
[M]+ 419.15275 201.9
[M]- 419.15385 201.9
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.