CID 11730575

106864-37-3

Structural Information

Molecular Formula
C24H21NO8S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC=C(C=C4)OS(=O)(=O)O)C(=O)O
InChI
InChI=1S/C24H21NO8S/c26-23(27)22(13-15-9-11-16(12-10-15)33-34(29,30)31)25-24(28)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,25,28)(H,26,27)(H,29,30,31)/t22-/m0/s1
InChIKey
CXMQJJASTSGJCK-QFIPXVFZSA-N
Compound name
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-sulfooxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

483.0988 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.10608 206.3
[M+Na]+ 506.08802 214.7
[M+NH4]+ 501.13262 210.2
[M+K]+ 522.06196 211.5
[M-H]- 482.09152 206.8
[M+Na-2H]- 504.07347 209.7
[M]+ 483.09825 207.7
[M]- 483.09935 207.7
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

patents stripe