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 213.1
[M+Na]+ 512.20089 218.6
[M-H]- 488.20439 211.3
[M+NH4]+ 507.24549 234.0
[M+K]+ 528.17483 200.3
[M+H-H2O]+ 472.20893 212.3
[M+HCOO]- 534.20987 209.9
[M+CH3COO]- 548.22552 218.4
[M+Na-2H]- 510.18634 214.5
[M]+ 489.21112 231.4
[M]- 489.21222 231.4
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.