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 191.3
[M-H]- 350.17616 191.3
[M+NH4]+ 369.21726 198.9
[M+K]+ 390.14660 186.6
[M+H-H2O]+ 334.18070 177.2
[M+HCOO]- 396.18164 199.1
[M+CH3COO]- 410.19729 194.7
[M+Na-2H]- 372.15811 185.7
[M]+ 351.18289 185.1
[M]- 351.18399 185.1
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.