CID 171990278

Nostocyclophane h

Structural Information

Molecular Formula
C34H50Cl2O6
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)CC)C(=C2)O)O)OC)Cl
InChI
InChI=1S/C34H50Cl2O6/c1-5-7-10-22-12-9-14-26(36)20-31(41-3)23-15-27(37)33(28(38)16-23)21(6-2)11-8-13-25(35)19-32(42-4)24-17-29(39)34(22)30(40)18-24/h15-18,21-22,25-26,31-32,37-40H,5-14,19-20H2,1-4H3/t21-,22-,25+,26+,31+,32+/m0/s1
InChIKey
FMSPDWNWBPVVCD-YSMQTQTISA-N
Compound name
(2R,4R,8S,13R,15R,19S)-8-butyl-4,15-dichloro-19-ethyl-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

624.29846 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.30574 275.0
[M+Na]+ 647.28768 264.7
[M-H]- 623.29118 247.6
[M+NH4]+ 642.33228 275.6
[M+K]+ 663.26162 265.9
[M+H-H2O]+ 607.29572 278.4
[M+HCOO]- 669.29666 249.9
[M+CH3COO]- 683.31231 264.2
[M+Na-2H]- 645.27313 269.0
[M]+ 624.29791 273.5
[M]- 624.29901 273.5
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.