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]+ 386.17508 192.5
[M+Na]+ 408.15702 197.8
[M-H]- 384.16052 201.1
[M+NH4]+ 403.20162 203.4
[M+K]+ 424.13096 192.3
[M+H-H2O]+ 368.16506 182.5
[M+HCOO]- 430.16600 206.0
[M+CH3COO]- 444.18165 201.0
[M+Na-2H]- 406.14247 192.9
[M]+ 385.16725 190.1
[M]- 385.16835 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.