CID 46939425

Cylindrocyclophane c3

Structural Information

Molecular Formula
C36H53Cl3O5
SMILES
C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C(C1)C=C3O)O)CCCC(Cl)Cl)C)O)O)CCCCCl
InChI
InChI=1S/C36H53Cl3O5/c1-23-10-3-5-12-26(14-7-8-17-37)35-31(42)21-28(22-32(35)43)36(44)24(2)11-4-6-13-27(15-9-16-33(38)39)34-29(40)19-25(18-23)20-30(34)41/h19-24,26-27,33,36,40-44H,3-18H2,1-2H3/t23-,24-,26+,27+,36+/m0/s1
InChIKey
GTLHTVNKXAOYFH-NEYNPXGUSA-N
Compound name
(2R,3S,8R,14S,19R)-19-(4-chlorobutyl)-8-(4,4-dichlorobutyl)-3,14-dimethyltricyclo[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

670.29584 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.30312 282.1
[M+Na]+ 693.28506 271.4
[M-H]- 669.28856 253.7
[M+NH4]+ 688.32966 281.4
[M+K]+ 709.25900 271.7
[M+H-H2O]+ 653.29310 286.8
[M+HCOO]- 715.29404 252.4
[M+CH3COO]- 729.30969 270.0
[M+Na-2H]- 691.27051 274.0
[M]+ 670.29529 279.0
[M]- 670.29639 279.0
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.