PubChemLite - Merocyclophane d (C36H56O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCCCC[C@@H](C2=C(C=C(C=C2O)[C@@H](CCCCC[C@@H](C3=C(C=C1C=C3O)O)CCCCO)C)O)CCCCO

InChI

InChI=1S/C36H56O6/c1-25-13-5-3-7-15-28(18-10-12-20-38)36-33(41)23-30(24-34(36)42)26(2)14-6-4-8-16-27(17-9-11-19-37)35-31(39)21-29(25)22-32(35)40/h21-28,37-42H,3-20H2,1-2H3/t25-,26-,27-,28-/m1/s1

InChIKey

CGYZQENMSDXRIW-BIYDSLDMSA-N

Compound name

(2R,8R,13R,19R)-8,19-bis(4-hydroxybutyl)-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]+	585.41498	265.7
[M+Na]+	607.39692	251.1
[M-H]-	583.40042	235.0
[M+NH4]+	602.44152	264.4
[M+K]+	623.37086	252.4
[M+H-H2O]+	567.40496	267.0
[M+HCOO]-	629.40590	243.6
[M+CH3COO]-	643.42155	253.3
[M+Na-2H]-	605.38237	260.5
[M]+	584.40715	258.6
[M]-	584.40825	258.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.41498

265.7

[M+Na]+

607.39692

251.1

[M-H]-

583.40042

235.0

[M+NH4]+

602.44152

264.4

[M+K]+

623.37086

252.4

[M+H-H2O]+

567.40496

267.0

[M+HCOO]-

629.40590

243.6

[M+CH3COO]-

643.42155

253.3

[M+Na-2H]-

605.38237

260.5

[M]+

584.40715

258.6

[M]-

584.40825

258.6

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

Merocyclophane d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe