PubChemLite - Cylindrocyclophane e (C38H58O6)

Structural Information

Molecular Formula

SMILES

CCCC[C@H]1CCCC[C@@H]([C@H](C2=CC(=C([C@H](CCCC[C@@H](CC3=CC(=C1C(=C3)O)O)C)CCCC)C(=C2)O)O)OC(=O)C)C

InChI

InChI=1S/C38H58O6/c1-6-8-16-29-19-13-11-15-26(4)38(44-27(5)39)31-23-34(42)37(35(43)24-31)30(17-9-7-2)18-12-10-14-25(3)20-28-21-32(40)36(29)33(41)22-28/h21-26,29-30,38,40-43H,6-20H2,1-5H3/t25-,26-,29-,30-,38+/m0/s1

InChIKey

FVCCCELSDGJJMK-QYBUPKPRSA-N

Compound name

[(2R,3S,8S,14S,19S)-8,19-dibutyl-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] acetate

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]+	611.43062	274.5
[M+Na]+	633.41256	259.8
[M-H]-	609.41606	245.3
[M+NH4]+	628.45716	273.1
[M+K]+	649.38650	261.5
[M+H-H2O]+	593.42060	275.2
[M+HCOO]-	655.42154	252.9
[M+CH3COO]-	669.43719	262.0
[M+Na-2H]-	631.39801	267.3
[M]+	610.42279	268.8
[M]-	610.42389	268.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.43062

274.5

[M+Na]+

633.41256

259.8

[M-H]-

609.41606

245.3

[M+NH4]+

628.45716

273.1

[M+K]+

649.38650

261.5

[M+H-H2O]+

593.42060

275.2

[M+HCOO]-

655.42154

252.9

[M+CH3COO]-

669.43719

262.0

[M+Na-2H]-

631.39801

267.3

[M]+

610.42279

268.8

[M]-

610.42389

268.8

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

Cylindrocyclophane e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe