CID 5491582

Nostocyclophane d

Structural Information

Molecular Formula
C36H54Cl2O6
SMILES
CCCC[C@H]1CCC[C@H](C[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)Cl
InChI
InChI=1S/C36H54Cl2O6/c1-5-7-11-23-13-9-15-27(37)21-34(44-4)26-19-31(41)36(32(42)20-26)24(12-8-6-2)14-10-16-28(38)22-33(43-3)25-17-29(39)35(23)30(40)18-25/h17-20,23-24,27-28,33-34,39-42H,5-16,21-22H2,1-4H3/t23-,24-,27+,28+,33+,34+/m0/s1
InChIKey
FYBKUFIZQMYJHP-QENHJSLFSA-N
Compound name
(2R,4R,8S,13R,15R,19S)-8,19-dibutyl-4,15-dichloro-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

0
References

0
Patents

652.3298 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.33708 281.7
[M+Na]+ 675.31902 270.6
[M-H]- 651.32252 253.9
[M+NH4]+ 670.36362 281.3
[M+K]+ 691.29296 271.6
[M+H-H2O]+ 635.32706 284.8
[M+HCOO]- 697.32800 256.0
[M+CH3COO]- 711.34365 270.1
[M+Na-2H]- 673.30447 274.8
[M]+ 652.32925 280.4
[M]- 652.33035 280.4
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.