CID 23639326

N(sub b)-(2-hydroxy-3-(1-piperidinyl)propyl)-10-bromosandwicinium bishydrogen tartrate

Structural Information

Molecular Formula
C28H41BrN3O3
SMILES
CC[C@@H]1[C@H]([N+]2([C@H]3CC1C4[C@@H]2CC5([C@H]3N(C6=C5C=C(C=C6)Br)C)C4O)CC(CN7CCCCC7)O)O
InChI
InChI=1S/C28H41BrN3O3/c1-3-18-19-12-22-25-28(20-11-16(29)7-8-21(20)30(25)2)13-23(24(19)26(28)34)32(22,27(18)35)15-17(33)14-31-9-5-4-6-10-31/h7-8,11,17-19,22-27,33-35H,3-6,9-10,12-15H2,1-2H3/q+1/t17?,18-,19?,22-,23-,24?,25-,26?,27+,28?,32?/m0/s1
InChIKey
FLBNPKVMSCMVDP-BDYKHQINSA-N
Compound name
(9R,10S,13S,14R,16S)-4-bromo-13-ethyl-15-(2-hydroxy-3-piperidin-1-ylpropyl)-8-methyl-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

546.23315 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.24043 219.3
[M+Na]+ 569.22237 220.8
[M-H]- 545.22587 216.9
[M+NH4]+ 564.26697 235.2
[M+K]+ 585.19631 204.1
[M+H-H2O]+ 529.23041 217.3
[M+HCOO]- 591.23135 209.7
[M+CH3COO]- 605.24700 221.8
[M+Na-2H]- 567.20782 218.2
[M]+ 546.23260 232.1
[M]- 546.23370 232.1
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.