CID 24729767

494210-68-3

Structural Information

Molecular Formula
C23H25NO4S
SMILES
C1CSCCC1CC(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C23H25NO4S/c25-22(26)21(13-15-9-11-29-12-10-15)24-23(27)28-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20-21H,9-14H2,(H,24,27)(H,25,26)
InChIKey
OAACTUKPTVPBTI-UHFFFAOYSA-N
Compound name
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(thian-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.15042 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.15770 195.1
[M+Na]+ 434.13964 196.9
[M-H]- 410.14314 200.2
[M+NH4]+ 429.18424 208.0
[M+K]+ 450.11358 192.5
[M+H-H2O]+ 394.14768 188.0
[M+HCOO]- 456.14862 205.0
[M+CH3COO]- 470.16427 221.8
[M+Na-2H]- 432.12509 193.6
[M]+ 411.14987 194.7
[M]- 411.15097 194.7
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.