CID 4712603

2-[3-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-2-oxoazepan-1-yl]acetic acid

Structural Information

Molecular Formula
C23H24N2O5
SMILES
C1CCN(C(=O)C(C1)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)CC(=O)O
InChI
InChI=1S/C23H24N2O5/c26-21(27)13-25-12-6-5-11-20(22(25)28)24-23(29)30-14-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,19-20H,5-6,11-14H2,(H,24,29)(H,26,27)
InChIKey
ZYSRRJZAOFHCSC-UHFFFAOYSA-N
Compound name
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoazepan-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

408.16852 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.17580 195.9
[M+Na]+ 431.15774 199.1
[M-H]- 407.16124 202.4
[M+NH4]+ 426.20234 206.9
[M+K]+ 447.13168 199.1
[M+H-H2O]+ 391.16578 188.5
[M+HCOO]- 453.16672 210.5
[M+CH3COO]- 467.18237 223.4
[M+Na-2H]- 429.14319 195.1
[M]+ 408.16797 192.4
[M]- 408.16907 192.4
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