CID 1268238

1-((((9h-fluoren-9-yl)methoxy)carbonyl)amino)-4-oxocyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C22H21NO5
SMILES
C1CC(CCC1=O)(C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C22H21NO5/c24-14-9-11-22(12-10-14,20(25)26)23-21(27)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-13H2,(H,23,27)(H,25,26)
InChIKey
SHBYYFRMCILKOK-UHFFFAOYSA-N
Compound name
1-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

379.14197 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.14925 187.6
[M+Na]+ 402.13119 192.2
[M-H]- 378.13469 193.8
[M+NH4]+ 397.17579 203.3
[M+K]+ 418.10513 187.9
[M+H-H2O]+ 362.13923 180.0
[M+HCOO]- 424.14017 203.9
[M+CH3COO]- 438.15582 216.9
[M+Na-2H]- 400.11664 189.2
[M]+ 379.14142 186.0
[M]- 379.14252 186.0
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