PubChemLite - Merocyclophane a (C36H56O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H56O4/c1-5-7-17-27-19-13-9-11-15-26(4)30-23-33(39)36(34(40)24-30)28(18-8-6-2)20-14-10-12-16-25(3)29-21-31(37)35(27)32(38)22-29/h21-28,37-40H,5-20H2,1-4H3/t25-,26-,27+,28+/m1/s1

InChIKey

PHTDAEUHHMVZMQ-VIJSPRBVSA-N

Compound name

(2R,8S,13R,19S)-8,19-dibutyl-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol

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]+	553.42513	262.2
[M+Na]+	575.40707	248.5
[M-H]-	551.41057	233.4
[M+NH4]+	570.45167	263.0
[M+K]+	591.38101	248.9
[M+H-H2O]+	535.41511	262.4
[M+HCOO]-	597.41605	242.1
[M+CH3COO]-	611.43170	250.8
[M+Na-2H]-	573.39252	256.1
[M]+	552.41730	254.8
[M]-	552.41840	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.42513

262.2

[M+Na]+

575.40707

248.5

[M-H]-

551.41057

233.4

[M+NH4]+

570.45167

263.0

[M+K]+

591.38101

248.9

[M+H-H2O]+

535.41511

262.4

[M+HCOO]-

597.41605

242.1

[M+CH3COO]-

611.43170

250.8

[M+Na-2H]-

573.39252

256.1

[M]+

552.41730

254.8

[M]-

552.41840

254.8

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

Merocyclophane a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe