CID 4934

Propantheline

Structural Information

Molecular Formula
C23H30NO3
SMILES
CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C
InChI
InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1
InChIKey
VVWYOYDLCMFIEM-UHFFFAOYSA-N
Compound name
methyl-di(propan-2-yl)-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

679
References

11023
Patents

368.22256 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22984 187.5
[M+Na]+ 391.21178 201.4
[M+NH4]+ 386.25638 196.5
[M+K]+ 407.18572 195.4
[M-H]- 367.21528 193.8
[M+Na-2H]- 389.19723 192.9
[M]+ 368.22201 191.8
[M]- 368.22311 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe