PubChemLite - Schembl30525312 (C36H56O6)

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)CCCC)C(=C2)O)O)O)C

InChI

InChI=1S/C36H56O6/c1-5-7-15-25-17-11-9-13-23(3)36(42)28-21-31(39)34(32(40)22-28)26(16-8-6-2)18-12-10-14-24(4)35(41)27-19-29(37)33(25)30(38)20-27/h19-26,35-42H,5-18H2,1-4H3/t23-,24-,25-,26-,35+,36+/m1/s1

InChIKey

JCKOOZUMKBNWSJ-ZLCROBAWSA-N

Compound name

(2S,3R,8R,13S,14R,19R)-8,19-dibutyl-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]+	585.41498	271.9
[M+Na]+	607.39692	258.4
[M-H]-	583.40042	241.7
[M+NH4]+	602.44152	270.9
[M+K]+	623.37086	259.8
[M+H-H2O]+	567.40496	273.5
[M+HCOO]-	629.40590	249.4
[M+CH3COO]-	643.42155	259.6
[M+Na-2H]-	605.38237	265.4
[M]+	584.40715	265.2
[M]-	584.40825	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.41498

271.9

[M+Na]+

607.39692

258.4

[M-H]-

583.40042

241.7

[M+NH4]+

602.44152

270.9

[M+K]+

623.37086

259.8

[M+H-H2O]+

567.40496

273.5

[M+HCOO]-

629.40590

249.4

[M+CH3COO]-

643.42155

259.6

[M+Na-2H]-

605.38237

265.4

[M]+

584.40715

265.2

[M]-

584.40825

265.2

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

Schembl30525312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe