CID 3061753

79731-93-4

Structural Information

Molecular Formula
C26H38BrN2O2
SMILES
CCCCCC[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/C26H38BrN2O2/c1-4-6-7-8-11-29-20-13-17(16(5-2)25(29)31)22-21(29)14-26(24(22)30)18-12-15(27)9-10-19(18)28(3)23(20)26/h9-10,12,16-17,20-25,30-31H,4-8,11,13-14H2,1-3H3/q+1/t16-,17?,20+,21+,22?,23+,24-,25+,26?,29?/m1/s1
InChIKey
MISUFRGPLRUQEE-USBSQPODSA-N
Compound name
(9R,10S,13R,14S,16S,18R)-4-bromo-13-ethyl-15-hexyl-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

489.21167 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.21895 226.3
[M+Na]+ 512.20089 227.0
[M+NH4]+ 507.24549 234.9
[M+K]+ 528.17483 224.0
[M-H]- 488.20439 224.6
[M+Na-2H]- 510.18634 217.0
[M]+ 489.21112 225.3
[M]- 489.21222 225.3
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.