PubChemLite - Schembl2836685 (C42H64O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C42H64O2/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/h13-17,19,21-27,29-31H,18,20,28,32-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,31-19+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+

InChIKey

ICSVGZGOGZESCK-QETIOTSESA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaene

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]+	601.49794	242.9
[M+Na]+	623.47988	255.5
[M-H]-	599.48338	242.3
[M+NH4]+	618.52448	255.8
[M+K]+	639.45382	260.0
[M+H-H2O]+	583.48792	242.0
[M+HCOO]-	645.48886	246.7
[M+CH3COO]-	659.50451	265.4
[M+Na-2H]-	621.46533	233.9
[M]+	600.49011	245.2
[M]-	600.49121	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.49794

242.9

[M+Na]+

623.47988

255.5

[M-H]-

599.48338

242.3

[M+NH4]+

618.52448

255.8

[M+K]+

639.45382

260.0

[M+H-H2O]+

583.48792

242.0

[M+HCOO]-

645.48886

246.7

[M+CH3COO]-

659.50451

265.4

[M+Na-2H]-

621.46533

233.9

[M]+

600.49011

245.2

[M]-

600.49121

245.2

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

Schembl2836685

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe