CID 13966931

Dtxsid50553435

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24

InChI

InChI=1S/C26H23NO6/c28-24(32-15-17-8-2-1-3-9-17)14-23(25(29)30)27-26(31)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,29,30)/t23-/m0/s1

InChIKey

OQGAELAJEGGNKG-QHCPKHFHSA-N

Compound name

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-phenylmethoxybutanoic acid

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 169
Patents: 445.15253 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	446.15981	204.9
[M+Na]+	468.14175	207.4
[M-H]-	444.14525	211.0
[M+NH4]+	463.18635	215.3
[M+K]+	484.11569	204.2
[M+H-H2O]+	428.14979	196.1
[M+HCOO]-	490.15073	222.2
[M+CH3COO]-	504.16638	229.9
[M+Na-2H]-	466.12720	204.8
[M]+	445.15198	208.0
[M]-	445.15308	208.0

Literature stripe

Patent stripe