CID 171990263

Nostocyclophane e

Structural Information

Molecular Formula
C36H55ClO6
SMILES
CCCC[C@H]1CCCCC[C@H](C2=CC(=C([C@H](CCC[C@H](C[C@H](C3=CC(=C1C(=C3)O)O)OC)Cl)CCCC)C(=C2)O)O)OC
InChI
InChI=1S/C36H55ClO6/c1-5-7-13-24-15-10-9-11-18-33(42-3)26-19-29(38)36(30(39)20-26)25(14-8-6-2)16-12-17-28(37)23-34(43-4)27-21-31(40)35(24)32(41)22-27/h19-22,24-25,28,33-34,38-41H,5-18,23H2,1-4H3/t24-,25-,28+,33+,34+/m0/s1
InChIKey
DCVFWMJHDPBBTJ-RSXMHZCBSA-N
Compound name
(2R,4R,8S,13R,19S)-8,19-dibutyl-4-chloro-2,13-dimethoxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.3687 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.37598 274.2
[M+Na]+ 641.35792 261.6
[M-H]- 617.36142 245.9
[M+NH4]+ 636.40252 273.9
[M+K]+ 657.33186 262.9
[M+H-H2O]+ 601.36596 276.0
[M+HCOO]- 663.36690 251.3
[M+CH3COO]- 677.38255 262.6
[M+Na-2H]- 639.34337 268.4
[M]+ 618.36815 271.4
[M]- 618.36925 271.4
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.