CID 165914547

En300-3415370

Structural Information

Molecular Formula
C22H18BrNO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CSC(=C4)Br)C(=O)O
InChI
InChI=1S/C22H18BrNO4S/c23-20-10-13(12-29-20)9-19(21(25)26)24-22(27)28-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,10,12,18-19H,9,11H2,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKey
ZXECEYSAQBGFMU-IBGZPJMESA-N
Compound name
(2S)-3-(5-bromothiophen-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.01398 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.02126 202.3
[M+Na]+ 494.00320 211.2
[M-H]- 470.00670 212.0
[M+NH4]+ 489.04780 219.1
[M+K]+ 509.97714 199.8
[M+H-H2O]+ 454.01124 202.7
[M+HCOO]- 516.01218 215.7
[M+CH3COO]- 530.02783 213.2
[M+Na-2H]- 491.98865 201.7
[M]+ 471.01343 225.1
[M]- 471.01453 225.1
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.