CID 104077569

En300-1164501

Structural Information

Molecular Formula
C21H18N2O4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC(=O)O)C4=NC=CS4
InChI
InChI=1S/C21H18N2O4S/c24-19(25)11-18(20-22-9-10-28-20)23-21(26)27-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-10,17-18H,11-12H2,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKey
GONOGNHLVLXPFM-GOSISDBHSA-N
Compound name
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1,3-thiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.09872 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10600 191.7
[M+Na]+ 417.08794 197.6
[M-H]- 393.09144 198.0
[M+NH4]+ 412.13254 206.4
[M+K]+ 433.06188 193.5
[M+H-H2O]+ 377.09598 185.3
[M+HCOO]- 439.09692 206.5
[M+CH3COO]- 453.11257 201.0
[M+Na-2H]- 415.07339 191.1
[M]+ 394.09817 196.5
[M]- 394.09927 196.5
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.