PubChemLite - Cylindrocyclophane c1 (C36H55ClO5)

Structural Information

Molecular Formula

SMILES

CCCC[C@H]1CCCC[C@@H](CC2=CC(=C([C@H](CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)O)C)CCCCCl)C(=C2)O)O)C

InChI

InChI=1S/C36H55ClO5/c1-4-5-14-27-15-8-6-12-24(2)19-26-20-30(38)34(31(39)21-26)28(17-10-11-18-37)16-9-7-13-25(3)36(42)29-22-32(40)35(27)33(41)23-29/h20-25,27-28,36,38-42H,4-19H2,1-3H3/t24-,25-,27-,28+,36+/m0/s1

InChIKey

ADIDLTWFZOYUMC-OECKDMSPSA-N

Compound name

(2R,3S,8R,14S,19S)-19-butyl-8-(4-chlorobutyl)-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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	603.38108	274.4
[M+Na]+	625.36302	261.9
[M-H]-	601.36652	245.2
[M+NH4]+	620.40762	274.2
[M+K]+	641.33696	262.1
[M+H-H2O]+	585.37106	276.5
[M+HCOO]-	647.37200	250.3
[M+CH3COO]-	661.38765	262.4
[M+Na-2H]-	623.34847	267.7
[M]+	602.37325	269.3
[M]-	602.37435	269.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.38108

274.4

[M+Na]+

625.36302

261.9

[M-H]-

601.36652

245.2

[M+NH4]+

620.40762

274.2

[M+K]+

641.33696

262.1

[M+H-H2O]+

585.37106

276.5

[M+HCOO]-

647.37200

250.3

[M+CH3COO]-

661.38765

262.4

[M+Na-2H]-

623.34847

267.7

[M]+

602.37325

269.3

[M]-

602.37435

269.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cylindrocyclophane c1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe