CID 23636978

Ajmalinium, n-methyl-, iodide

Structural Information

Molecular Formula
C21H29N2O2
SMILES
CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)C4O)C)O
InChI
InChI=1S/C21H29N2O2/c1-4-11-12-9-15-18-21(13-7-5-6-8-14(13)22(18)2)10-16(17(12)19(21)24)23(15,3)20(11)25/h5-8,11-12,15-20,24-25H,4,9-10H2,1-3H3/q+1/t11-,12?,15-,16-,17?,18-,19?,20+,21?,23?/m0/s1
InChIKey
NCFABVDNFAPWSM-BNYSRAOOSA-N
Compound name
(9R,10S,13S,14R,16S)-13-ethyl-8,15-dimethyl-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
2
Annotation Hits

0
References

0
Patents

341.2229 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.23018 175.0
[M+Na]+ 364.21212 180.0
[M-H]- 340.21562 171.4
[M+NH4]+ 359.25672 198.6
[M+K]+ 380.18606 167.3
[M+H-H2O]+ 324.22016 168.3
[M+HCOO]- 386.22110 174.7
[M+CH3COO]- 400.23675 181.5
[M+Na-2H]- 362.19757 179.4
[M]+ 341.22235 174.5
[M]- 341.22345 174.5
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.