CID 21149949

102584-99-6

Structural Information

Molecular Formula
C22H25NO3
SMILES
CCCCC1=C2C(C3=CC=CC=C3OC2=CC(=C1)N4CCCC4)C(=O)O
InChI
InChI=1S/C22H25NO3/c1-2-3-8-15-13-16(23-11-6-7-12-23)14-19-20(15)21(22(24)25)17-9-4-5-10-18(17)26-19/h4-5,9-10,13-14,21H,2-3,6-8,11-12H2,1H3,(H,24,25)
InChIKey
ZZIQMEJRLAXUDV-UHFFFAOYSA-N
Compound name
1-butyl-3-pyrrolidin-1-yl-9H-xanthene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.18344 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.19072 185.7
[M+Na]+ 374.17266 198.5
[M+NH4]+ 369.21726 193.7
[M+K]+ 390.14660 192.8
[M-H]- 350.17616 190.7
[M+Na-2H]- 372.15811 189.2
[M]+ 351.18289 188.9
[M]- 351.18399 188.9
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.