CID 155802030

Nostocyclophane c

Structural Information

Molecular Formula
C35H52Cl2O6
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)O)Cl)CCCC)C(=C2)O)O)OC)Cl
InChI
InChI=1S/C35H52Cl2O6/c1-4-6-10-22-13-9-15-27(37)21-33(43-3)25-18-31(41)35(32(42)19-25)23(11-7-5-2)12-8-14-26(36)20-28(38)24-16-29(39)34(22)30(40)17-24/h16-19,22-23,26-28,33,38-42H,4-15,20-21H2,1-3H3/t22-,23-,26+,27+,28+,33+/m1/s1
InChIKey
DGYVKJRGCRBJLQ-CIUWSWHZSA-N
Compound name
(2S,4S,8R,13S,15S,19R)-8,19-dibutyl-4,15-dichloro-13-methoxytricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3141 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.32138 278.9
[M+Na]+ 661.30332 268.1
[M-H]- 637.30682 250.5
[M+NH4]+ 656.34792 278.6
[M+K]+ 677.27726 268.9
[M+H-H2O]+ 621.31136 282.6
[M+HCOO]- 683.31230 252.5
[M+CH3COO]- 697.32795 267.3
[M+Na-2H]- 659.28877 272.4
[M]+ 638.31355 276.5
[M]- 638.31465 276.5
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.