Schembl982206 (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)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/C40H54O2/c1-30(2)24-27-39(42)35(7)23-15-22-33(5)20-13-18-31(3)16-11-12-17-32(4)19-14-21-34(6)25-26-38-36(8)28-37(41)29-40(38,9)10/h11-26,37,41H,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

QJWNJVGIMOEBRR-ZLULYQECSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,10,14,19,23-hexamethylpentacosa-2,6,8,10,12,14,16,18,20,22,24-undecaen-5-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]+	567.419626	232.2
[M+Na]+	589.401568	247.3
[M-H]-	565.405074	232.3
[M+NH4]+	584.446173	243.2
[M+K]+	605.375508	246.7
[M+H-H2O]+	549.409610	235.9
[M+HCOO]-	611.410551	237.5
[M+CH3COO]-	625.426201	257.7
[M+Na-2H]-	587.387016	224.0
[M]+	566.41180142	230.0
[M]-	566.41289858	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.419626

232.2

[M+Na]+

589.401568

247.3

[M-H]-

565.405074

232.3

[M+NH4]+

584.446173

243.2

[M+K]+

605.375508

246.7

[M+H-H2O]+

549.409610

235.9

[M+HCOO]-

611.410551

237.5

[M+CH3COO]-

625.426201

257.7

[M+Na-2H]-

587.387016

224.0

[M]+

566.41180142

230.0

[M]-

566.41289858

230.0

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

Schembl982206

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe