CID 16211110

1-(o'-methylfluoresceinyl)piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C27H23NO6
SMILES
COC1=CC2=C(C=C1)C(=C3C=CC(=O)C=C3O2)C4=CC=CC=C4C(=O)N5CCC(CC5)C(=O)O
InChI
InChI=1S/C27H23NO6/c1-33-18-7-9-22-24(15-18)34-23-14-17(29)6-8-21(23)25(22)19-4-2-3-5-20(19)26(30)28-12-10-16(11-13-28)27(31)32/h2-9,14-16H,10-13H2,1H3,(H,31,32)
InChIKey
DELBHVBSPUGXDG-UHFFFAOYSA-N
Compound name
1-[2-(3-methoxy-6-oxoxanthen-9-yl)benzoyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

457.15253 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.15981 208.3
[M+Na]+ 480.14175 213.8
[M-H]- 456.14525 217.0
[M+NH4]+ 475.18635 214.1
[M+K]+ 496.11569 210.3
[M+H-H2O]+ 440.14979 196.2
[M+HCOO]- 502.15073 219.6
[M+CH3COO]- 516.16638 215.5
[M+Na-2H]- 478.12720 208.7
[M]+ 457.15198 208.5
[M]- 457.15308 208.5
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