CID 131059713

1936071-00-9

Structural Information

Molecular Formula
C21H21NO5
SMILES
C1COCC(CN1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)C(=O)O
InChI
InChI=1S/C21H21NO5/c23-20(24)14-11-22(9-10-26-12-14)21(25)27-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19H,9-13H2,(H,23,24)
InChIKey
LTFXJQSQUFXUSI-UHFFFAOYSA-N
Compound name
4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.14197 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14925 183.8
[M+Na]+ 390.13119 187.9
[M-H]- 366.13469 190.9
[M+NH4]+ 385.17579 195.4
[M+K]+ 406.10513 188.9
[M+H-H2O]+ 350.13923 177.1
[M+HCOO]- 412.14017 197.2
[M+CH3COO]- 426.15582 192.6
[M+Na-2H]- 388.11664 184.4
[M]+ 367.14142 181.1
[M]- 367.14252 181.1
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.