PubChemLite - Cylindrocyclophane a1 (C36H55ClO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H55ClO6/c1-4-5-14-25-15-8-6-12-23(2)36(43)28-21-31(40)34(32(41)22-28)26(17-10-11-18-37)16-9-7-13-24(3)35(42)27-19-29(38)33(25)30(39)20-27/h19-26,35-36,38-43H,4-18H2,1-3H3/t23-,24-,25-,26+,35+,36+/m0/s1

InChIKey

XZVMPRPAUUDNLD-YXTQZPCGSA-N

Compound name

(2R,3S,8S,13R,14S,19R)-8-butyl-19-(4-chlorobutyl)-3,14-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,13,21,24,26-hexol

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]+	619.37598	278.7
[M+Na]+	641.35792	266.3
[M-H]-	617.36142	248.9
[M+NH4]+	636.40252	277.7
[M+K]+	657.33186	267.1
[M+H-H2O]+	601.36596	281.6
[M+HCOO]-	663.36690	253.5
[M+CH3COO]-	677.38255	266.3
[M+Na-2H]-	639.34337	271.9
[M]+	618.36815	274.0
[M]-	618.36925	274.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.37598

278.7

[M+Na]+

641.35792

266.3

[M-H]-

617.36142

248.9

[M+NH4]+

636.40252

277.7

[M+K]+

657.33186

267.1

[M+H-H2O]+

601.36596

281.6

[M+HCOO]-

663.36690

253.5

[M+CH3COO]-

677.38255

266.3

[M+Na-2H]-

639.34337

271.9

[M]+

618.36815

274.0

[M]-

618.36925

274.0

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

Cylindrocyclophane a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe