CID 137949258

1823724-86-2

Structural Information

Molecular Formula
C25H22FNO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NCC(CC4=CC(=CC=C4)F)C(=O)O
InChI
InChI=1S/C25H22FNO4/c26-18-7-5-6-16(13-18)12-17(24(28)29)14-27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,13,17,23H,12,14-15H2,(H,27,30)(H,28,29)
InChIKey
QZIRURDGMVMQFK-UHFFFAOYSA-N
Compound name
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.1533 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.160576 199.8
[M+Na]+ 442.142518 204.4
[M-H]- 418.146024 205.0
[M+NH4]+ 437.187123 211.9
[M+K]+ 458.116458 199.0
[M+H-H2O]+ 402.150560 190.4
[M+HCOO]- 464.151501 216.9
[M+CH3COO]- 478.167151 226.9
[M+Na-2H]- 440.127966 199.4
[M]+ 419.15275142 200.6
[M]- 419.15384858 200.6
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.