CID 4712554

134439-24-0

Structural Information

Molecular Formula
C22H19NO4S
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC4=CC=CS4)C(=O)O
InChI
InChI=1S/C22H19NO4S/c24-21(25)20(12-14-6-5-11-28-14)23-22(26)27-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-11,19-20H,12-13H2,(H,23,26)(H,24,25)
InChIKey
PXBMQFMUHRNKTG-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

264
Patents

393.1035 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11078 193.6
[M+Na]+ 416.09272 199.0
[M-H]- 392.09622 200.9
[M+NH4]+ 411.13732 209.6
[M+K]+ 432.06666 194.7
[M+H-H2O]+ 376.10076 187.8
[M+HCOO]- 438.10170 209.1
[M+CH3COO]- 452.11735 203.1
[M+Na-2H]- 414.07817 192.3
[M]+ 393.10295 198.2
[M]- 393.10405 198.2
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