CID 3061750

N(sub b)-n-propyl-10-bromosandwicinium hydrogen tartrate

Structural Information

Molecular Formula
C23H32BrN2O2
SMILES
CCC[N+]12[C@H]3CC([C@@H]([C@H]1O)CC)C4[C@@H]2CC5([C@H]3N(C6=C5C=C(C=C6)Br)C)[C@@H]4O
InChI
InChI=1S/C23H32BrN2O2/c1-4-8-26-17-10-14(13(5-2)22(26)28)19-18(26)11-23(21(19)27)15-9-12(24)6-7-16(15)25(3)20(17)23/h6-7,9,13-14,17-22,27-28H,4-5,8,10-11H2,1-3H3/q+1/t13-,14?,17-,18-,19?,20-,21+,22+,23?,26?/m0/s1
InChIKey
WVWGVZDBDCIGAJ-SFXOYBEZSA-N
Compound name
(9R,10S,13S,14R,16S,18R)-4-bromo-13-ethyl-8-methyl-15-propyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-14,18-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.16473 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.17201 200.2
[M+Na]+ 470.15395 207.1
[M-H]- 446.15745 199.1
[M+NH4]+ 465.19855 222.9
[M+K]+ 486.12789 189.4
[M+H-H2O]+ 430.16199 200.0
[M+HCOO]- 492.16293 198.2
[M+CH3COO]- 506.17858 206.9
[M+Na-2H]- 468.13940 203.2
[M]+ 447.16418 218.0
[M]- 447.16528 218.0
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.