CID 76959818

Prajmaline

Structural Information

Molecular Formula
C23H33N2O2
SMILES
CCC[N@@+]12[C@H]3C[C@@H]([C@@H]([C@H]1O)CC)[C@H]4[C@@H]2C[C@@]5([C@H]3N(C6=CC=CC=C65)C)[C@@H]4O
InChI
InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/t13-,14-,17-,18-,19-,20-,21+,22+,23+,25-/m0/s1
InChIKey
UAUHEPXILIZYCU-ALHOSYKFSA-N
Compound name
(1R,9R,10S,12R,13S,14R,15R,16S,17S,18R)-13-ethyl-8-methyl-15-propyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-14,18-diol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

93
References

938
Patents

369.2542 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.26148 183.7
[M+Na]+ 392.24342 187.8
[M-H]- 368.24692 179.7
[M+NH4]+ 387.28802 206.2
[M+K]+ 408.21736 174.7
[M+H-H2O]+ 352.25146 176.7
[M+HCOO]- 414.25240 182.7
[M+CH3COO]- 428.26805 189.3
[M+Na-2H]- 390.22887 187.1
[M]+ 369.25365 183.7
[M]- 369.25475 183.7
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