PubChemLite - Schembl2835565 (C42H60O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)OC)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CC(CC2(C)C)OC)C)\C)\C)/C)/C

InChI

InChI=1S/C42H60O2/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43-11)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(44-12)30-42(40,9)10/h13-26,37-38H,27-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+

InChIKey

BEKXYCLKRAXDOV-HOEKICHESA-N

Compound name

5-methoxy-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,3,3-trimethylcyclohexene

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]+	597.46663	245.7
[M+Na]+	619.44857	246.0
[M-H]-	595.45207	248.4
[M+NH4]+	614.49317	253.4
[M+K]+	635.42251	236.1
[M+H-H2O]+	579.45661	239.1
[M+HCOO]-	641.45755	253.2
[M+CH3COO]-	655.47320	267.0
[M+Na-2H]-	617.43402	231.2
[M]+	596.45880	245.6
[M]-	596.45990	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.46663

245.7

[M+Na]+

619.44857

246.0

[M-H]-

595.45207

248.4

[M+NH4]+

614.49317

253.4

[M+K]+

635.42251

236.1

[M+H-H2O]+

579.45661

239.1

[M+HCOO]-

641.45755

253.2

[M+CH3COO]-

655.47320

267.0

[M+Na-2H]-

617.43402

231.2

[M]+

596.45880

245.6

[M]-

596.45990

245.6

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

Schembl2835565

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe