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
7
Annotation Hits

679
References

11735
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 191.2
[M+Na]+ 391.21178 194.8
[M-H]- 367.21528 197.4
[M+NH4]+ 386.25638 204.2
[M+K]+ 407.18572 187.7
[M+H-H2O]+ 351.21982 185.7
[M+HCOO]- 413.22076 206.2
[M+CH3COO]- 427.23641 219.0
[M+Na-2H]- 389.19723 197.1
[M]+ 368.22201 193.7
[M]- 368.22311 193.7
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