PubChemLite - Cylindrocyclophane f4 (C36H52Cl4O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCCC[C@@H](C2=C(C=C(C[C@H](CCCC[C@@H](C3=C(C=C(C1)C=C3O)O)CCCC(Cl)Cl)C)C=C2O)O)CCCC(Cl)Cl

InChI

InChI=1S/C36H52Cl4O4/c1-23-9-3-5-11-27(13-7-15-33(37)38)36-31(43)21-26(22-32(36)44)18-24(2)10-4-6-12-28(14-8-16-34(39)40)35-29(41)19-25(17-23)20-30(35)42/h19-24,27-28,33-34,41-44H,3-18H2,1-2H3/t23-,24-,27+,28+/m0/s1

InChIKey

QZEVGBIFKZJWPF-KBJUPQRZSA-N

Compound name

(3S,8R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-3,14-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]+	689.26924	280.2
[M+Na]+	711.25118	269.9
[M-H]-	687.25468	252.8
[M+NH4]+	706.29578	279.6
[M+K]+	727.22512	270.2
[M+H-H2O]+	671.25922	285.0
[M+HCOO]-	733.26016	248.7
[M+CH3COO]-	747.27581	268.1
[M+Na-2H]-	709.23663	271.0
[M]+	688.26141	276.6
[M]-	688.26251	276.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

689.26924

280.2

[M+Na]+

711.25118

269.9

[M-H]-

687.25468

252.8

[M+NH4]+

706.29578

279.6

[M+K]+

727.22512

270.2

[M+H-H2O]+

671.25922

285.0

[M+HCOO]-

733.26016

248.7

[M+CH3COO]-

747.27581

268.1

[M+Na-2H]-

709.23663

271.0

[M]+

688.26141

276.6

[M]-

688.26251

276.6

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

Cylindrocyclophane f4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe