Schembl169317 (C40H54O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(CC1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CCC(=O)C2(C)C)C)/C)/C

InChI

InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37,41H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+

InChIKey

AOPBWKXNULORDB-RIRRTMASSA-N

Compound name

3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-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]+	567.419626	236.5
[M+Na]+	589.401568	237.5
[M-H]-	565.405074	238.4
[M+NH4]+	584.446173	244.7
[M+K]+	605.375508	226.7
[M+H-H2O]+	549.409610	230.8
[M+HCOO]-	611.410551	243.4
[M+CH3COO]-	625.426201	258.5
[M+Na-2H]-	587.387016	222.6
[M]+	566.41180142	233.3
[M]-	566.41289858	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.419626

236.5

[M+Na]+

589.401568

237.5

[M-H]-

565.405074

238.4

[M+NH4]+

584.446173

244.7

[M+K]+

605.375508

226.7

[M+H-H2O]+

549.409610

230.8

[M+HCOO]-

611.410551

243.4

[M+CH3COO]-

625.426201

258.5

[M+Na-2H]-

587.387016

222.6

[M]+

566.41180142

233.3

[M]-

566.41289858

233.3

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

Schembl169317

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe