PubChemLite - Schembl2832988 (C42H68O2)

Structural Information

Molecular Formula

SMILES

C/C(=C\CC/C(=C/CC/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)OC)/C)/C)/CCCC(C)(C)OC

InChI

InChI=1S/C42H68O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-15,17,21-23,25-27,29-30H,16,18-20,24,28,31-34H2,1-12H3/b14-13+,23-15+,27-17+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+

InChIKey

GSEWQLJSYYGYGP-MAGFNOCXSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,22,26-nonaene

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]+	605.52918	245.7
[M+Na]+	627.51112	257.2
[M-H]-	603.51462	243.5
[M+NH4]+	622.55572	257.9
[M+K]+	643.48506	262.6
[M+H-H2O]+	587.51916	244.8
[M+HCOO]-	649.52010	247.8
[M+CH3COO]-	663.53575	268.2
[M+Na-2H]-	625.49657	235.8
[M]+	604.52135	248.4
[M]-	604.52245	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.52918

245.7

[M+Na]+

627.51112

257.2

[M-H]-

603.51462

243.5

[M+NH4]+

622.55572

257.9

[M+K]+

643.48506

262.6

[M+H-H2O]+

587.51916

244.8

[M+HCOO]-

649.52010

247.8

[M+CH3COO]-

663.53575

268.2

[M+Na-2H]-

625.49657

235.8

[M]+

604.52135

248.4

[M]-

604.52245

248.4

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

Schembl2832988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe