CID 23639353

N4-benzylajmalinium chloride

Structural Information

Molecular Formula
C27H33N2O2
SMILES
CC[C@@H]1[C@H]([N@+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=CC=CC=C65)C)C4O)CC7=CC=CC=C7)O
InChI
InChI=1S/C27H33N2O2/c1-3-17-18-13-21-24-27(19-11-7-8-12-20(19)28(24)2)14-22(23(18)25(27)30)29(21,26(17)31)15-16-9-5-4-6-10-16/h4-12,17-18,21-26,30-31H,3,13-15H2,1-2H3/q+1/t17-,18?,21-,22-,23?,24-,25?,26+,27?,29-/m0/s1
InChIKey
KIPHTHYSVQAMJV-VNCBWIAKSA-N
Compound name
(9R,10S,13S,14R,15R,16S)-15-benzyl-13-ethyl-8-methyl-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

417.2542 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.26148 191.7
[M+Na]+ 440.24342 194.9
[M-H]- 416.24692 190.7
[M+NH4]+ 435.28802 211.5
[M+K]+ 456.21736 181.1
[M+H-H2O]+ 400.25146 181.8
[M+HCOO]- 462.25240 190.7
[M+CH3COO]- 476.26805 196.5
[M+Na-2H]- 438.22887 194.6
[M]+ 417.25365 190.4
[M]- 417.25475 190.4
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.