CID 2761478

177966-60-8

Structural Information

Molecular Formula
C26H21NO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CSC5=CC=CC=C54)C(=O)O
InChI
InChI=1S/C26H21NO4S/c28-25(29)23(13-16-15-32-24-12-6-5-7-17(16)24)27-26(30)31-14-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,15,22-23H,13-14H2,(H,27,30)(H,28,29)/t23-/m0/s1
InChIKey
BQIZNDWONIMCGM-QHCPKHFHSA-N
Compound name
(2S)-3-(1-benzothiophen-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

443.11914 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.12642 202.5
[M+Na]+ 466.10836 214.3
[M+NH4]+ 461.15296 210.6
[M+K]+ 482.08230 208.5
[M-H]- 442.11186 207.1
[M+Na-2H]- 464.09381 207.8
[M]+ 443.11859 205.9
[M]- 443.11969 205.9
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

patents stripe