Schembl2836690 (C40H52O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1=O)(C)C)/C=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

InChI

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

InChIKey

HXNOZRDYGXJPNX-ZLULYQECSA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethyl-21-oxopentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

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	232.8
[M+Na]+	587.385918	249.5
[M-H]-	563.389424	234.1
[M+NH4]+	582.430523	246.5
[M+K]+	603.359858	248.4
[M+H-H2O]+	547.393960	232.1
[M+HCOO]-	609.394901	240.6
[M+CH3COO]-	623.410551	259.2
[M+Na-2H]-	585.371366	221.2
[M]+	564.39615142	231.9
[M]-	564.39724858	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.403976

232.8

[M+Na]+

587.385918

249.5

[M-H]-

563.389424

234.1

[M+NH4]+

582.430523

246.5

[M+K]+

603.359858

248.4

[M+H-H2O]+

547.393960

232.1

[M+HCOO]-

609.394901

240.6

[M+CH3COO]-

623.410551

259.2

[M+Na-2H]-

585.371366

221.2

[M]+

564.39615142

231.9

[M]-

564.39724858

231.9

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

Schembl2836690

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe