PubChemLite - Schembl2837914 (C42H66O2)

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)/CCCC(C)(C)OC)/C)/C)/CCCC(C)(C)OC

InChI

InChI=1S/C42H66O2/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/h13-17,21-27,29-30H,18-20,28,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+

InChIKey

YHGMOOBZWWOWOW-MRFCJBPOSA-N

Compound name

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

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]+	603.51358	244.2
[M+Na]+	625.49552	256.3
[M-H]-	601.49902	242.9
[M+NH4]+	620.54012	256.8
[M+K]+	641.46946	261.2
[M+H-H2O]+	585.50356	243.4
[M+HCOO]-	647.50450	247.2
[M+CH3COO]-	661.52015	266.8
[M+Na-2H]-	623.48097	234.8
[M]+	602.50575	246.8
[M]-	602.50685	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.51358

244.2

[M+Na]+

625.49552

256.3

[M-H]-

601.49902

242.9

[M+NH4]+

620.54012

256.8

[M+K]+

641.46946

261.2

[M+H-H2O]+

585.50356

243.4

[M+HCOO]-

647.50450

247.2

[M+CH3COO]-

661.52015

266.8

[M+Na-2H]-

623.48097

234.8

[M]+

602.50575

246.8

[M]-

602.50685

246.8

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

Schembl2837914

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe