CID 21149945

102584-98-5

Structural Information

Molecular Formula
C25H23NO3
SMILES
C1CCN(C1)C2=CC(=C3C(C4=CC=CC=C4OC3=C2)C(=O)O)CC5=CC=CC=C5
InChI
InChI=1S/C25H23NO3/c27-25(28)24-20-10-4-5-11-21(20)29-22-16-19(26-12-6-7-13-26)15-18(23(22)24)14-17-8-2-1-3-9-17/h1-5,8-11,15-16,24H,6-7,12-14H2,(H,27,28)
InChIKey
MDNDKWCJJAQZIU-UHFFFAOYSA-N
Compound name
1-benzyl-3-pyrrolidin-1-yl-9H-xanthene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1678 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.175076 192.5
[M+Na]+ 408.157018 197.8
[M-H]- 384.160524 201.1
[M+NH4]+ 403.201623 203.4
[M+K]+ 424.130958 192.3
[M+H-H2O]+ 368.165060 182.5
[M+HCOO]- 430.166001 206.0
[M+CH3COO]- 444.181651 201.0
[M+Na-2H]- 406.142466 192.9
[M]+ 385.16725142 190.1
[M]- 385.16834858 190.1
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.