Schembl2838645 (C40H52O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)CC=C(C)C)\C)\C)\C)/C)/C)/C)C

InChI

InChI=1S/C40H52O2/c1-31(2)27-29-39(41)37(9)25-15-23-35(7)21-13-19-33(5)17-11-12-18-34(6)20-14-22-36(8)24-16-26-38(10)40(42)30-28-32(3)4/h11-28H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+

InChIKey

MZQCGFHMKFDRKJ-CATRKCNMSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene-5,28-dione

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]+	565.403976	233.3
[M+Na]+	587.385918	251.0
[M-H]-	563.389424	237.3
[M+NH4]+	582.430523	251.1
[M+K]+	603.359858	252.4
[M+H-H2O]+	547.393960	238.6
[M+HCOO]-	609.394901	230.0
[M+CH3COO]-	623.410551	258.2
[M+Na-2H]-	585.371366	228.9
[M]+	564.39615142	232.5
[M]-	564.39724858	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.403976

233.3

[M+Na]+

587.385918

251.0

[M-H]-

563.389424

237.3

[M+NH4]+

582.430523

251.1

[M+K]+

603.359858

252.4

[M+H-H2O]+

547.393960

238.6

[M+HCOO]-

609.394901

230.0

[M+CH3COO]-

623.410551

258.2

[M+Na-2H]-

585.371366

228.9

[M]+

564.39615142

232.5

[M]-

564.39724858

232.5

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

Schembl2838645

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe