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]+ 420.160576 200.0
[M+Na]+ 442.142518 205.9
[M-H]- 418.146024 205.6
[M+NH4]+ 437.187123 212.6
[M+K]+ 458.116458 199.9
[M+H-H2O]+ 402.150560 190.6
[M+HCOO]- 464.151501 218.1
[M+CH3COO]- 478.167151 227.3
[M+Na-2H]- 440.127966 200.1
[M]+ 419.15275142 201.9
[M]- 419.15384858 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.