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]+ 352.190716 185.7
[M+Na]+ 374.172658 191.3
[M-H]- 350.176164 191.3
[M+NH4]+ 369.217263 198.9
[M+K]+ 390.146598 186.6
[M+H-H2O]+ 334.180700 177.2
[M+HCOO]- 396.181641 199.1
[M+CH3COO]- 410.197291 194.7
[M+Na-2H]- 372.158106 185.7
[M]+ 351.18289142 185.1
[M]- 351.18398858 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.