CID 46939504

Cylindrocyclophane b4

Structural Information

Molecular Formula
C36H52Br4O6
SMILES
C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C([C@@H]1O)C=C3O)O)CCCC(Br)Br)C)O)O)CCCC(Br)Br
InChI
InChI=1S/C36H52Br4O6/c1-21-9-3-5-11-23(13-7-15-31(37)38)34-29(43)19-26(20-30(34)44)36(46)22(2)10-4-6-12-24(14-8-16-32(39)40)33-27(41)17-25(35(21)45)18-28(33)42/h17-24,31-32,35-36,41-46H,3-16H2,1-2H3/t21-,22-,23+,24+,35+,36+/m0/s1
InChIKey
OAOGUBBGJGDGQT-PLKRWIMUSA-N
Compound name
(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dibromobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

896.04974 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.05702 176.6
[M+Na]+ 919.03896 171.0
[M-H]- 895.04246 168.0
[M+NH4]+ 914.08356 177.5
[M+K]+ 935.01290 168.1
[M+H-H2O]+ 879.04700 191.1
[M+HCOO]- 941.04794 167.2
[M+CH3COO]- 955.06359 174.2
[M+Na-2H]- 917.02441 174.9
[M]+ 896.04919 200.3
[M]- 896.05029 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.