CID 145711925

1228049-41-9

Structural Information

Molecular Formula
C26H21NO4
SMILES
C#CC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C26H21NO4/c1-2-17-11-13-18(14-12-17)15-24(25(28)29)27-26(30)31-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h1,3-14,23-24H,15-16H2,(H,27,30)(H,28,29)/t24-/m0/s1
InChIKey
CRTLXWNIKFTLOR-DEOSSOPVSA-N
Compound name
(2S)-3-(4-ethynylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.14706 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.15434 210.4
[M+Na]+ 434.13628 218.6
[M-H]- 410.13978 213.9
[M+NH4]+ 429.18088 221.0
[M+K]+ 450.11022 208.1
[M+H-H2O]+ 394.14432 196.2
[M+HCOO]- 456.14526 222.5
[M+CH3COO]- 470.16091 229.0
[M+Na-2H]- 432.12173 207.9
[M]+ 411.14651 205.7
[M]- 411.14761 205.7
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.