CID 86280371

1632296-29-7

Structural Information

Molecular Formula
C25H22BrNO4
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC(=CC=C4)Br)CC(=O)O
InChI
InChI=1S/C25H22BrNO4/c26-17-7-5-6-16(12-17)13-18(14-24(28)29)27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-12,18,23H,13-15H2,(H,27,30)(H,28,29)/t18-/m1/s1
InChIKey
DZMCYXYXRITKHK-GOSISDBHSA-N
Compound name
(3R)-4-(3-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.0732 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.08048 211.5
[M+Na]+ 502.06242 218.0
[M-H]- 478.06592 220.0
[M+NH4]+ 497.10702 224.9
[M+K]+ 518.03636 206.1
[M+H-H2O]+ 462.07046 209.1
[M+HCOO]- 524.07140 227.0
[M+CH3COO]- 538.08705 231.1
[M+Na-2H]- 500.04787 211.9
[M]+ 479.07265 231.2
[M]- 479.07375 231.2
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

No patent data available for this compound.