CID 23638419

N(sup 4)-allylajmalinium bromide

Structural Information

Molecular Formula
C23H31N2O2
SMILES
CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)C4O)CC=C)O
InChI
InChI=1S/C23H31N2O2/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/h4,6-9,13-14,17-22,26-27H,1,5,10-12H2,2-3H3/q+1/t13-,14?,17-,18-,19?,20-,21?,22+,23?,25?/m0/s1
InChIKey
LSVIWPNZJIGKRQ-OMLHLERNSA-N
Compound name
(9R,10S,13S,14R,16S)-13-ethyl-8-methyl-15-prop-2-enyl-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
1
Annotation Hits

0
References

0
Patents

367.23856 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.24584 182.7
[M+Na]+ 390.22778 187.0
[M-H]- 366.23128 178.7
[M+NH4]+ 385.27238 205.1
[M+K]+ 406.20172 173.4
[M+H-H2O]+ 350.23582 175.7
[M+HCOO]- 412.23676 181.8
[M+CH3COO]- 426.25241 188.3
[M+Na-2H]- 388.21323 186.1
[M]+ 367.23801 182.0
[M]- 367.23911 182.0
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.