CID 165940786

3-(1-{[(9h-fluoren-9-yl)methoxy]carbonyl}azepan-3-yl)propanoic acid

Structural Information

Molecular Formula
C24H27NO4
SMILES
C1CCN(CC(C1)CCC(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C24H27NO4/c26-23(27)13-12-17-7-5-6-14-25(15-17)24(28)29-16-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-4,8-11,17,22H,5-7,12-16H2,(H,26,27)
InChIKey
IHVVYHTXASVXAE-UHFFFAOYSA-N
Compound name
3-[1-(9H-fluoren-9-ylmethoxycarbonyl)azepan-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.194 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20128 195.1
[M+Na]+ 416.18322 197.9
[M-H]- 392.18672 201.0
[M+NH4]+ 411.22782 206.8
[M+K]+ 432.15716 196.7
[M+H-H2O]+ 376.19126 187.9
[M+HCOO]- 438.19220 208.1
[M+CH3COO]- 452.20785 202.5
[M+Na-2H]- 414.16867 193.3
[M]+ 393.19345 191.3
[M]- 393.19455 191.3
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.